GENERAL INFO

Title: cyprodinil_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396339
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15N3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -706.985788509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1492 0.2126 0.0013 2.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9444 -91.3858 -106.0342 -3.2133 0.0005 -0.0062

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Energies

Energy Value Units
SCF Done: -706.985788509 Eh
Zero-point correction 0.263626 Eh
Thermal correction to Energy 0.278490 Eh
Thermal correction to Enthalpy 0.279434 Eh
Thermal correction to Gibbs Free Energy 0.220003 Eh
Sum of electronic and zero-point Energies -706.722162 Eh
Sum of electronic and thermal Energies -706.707298 Eh
Sum of electronic and thermal Enthalpies -706.706354 Eh
Sum of electronic and thermal Free Energies -706.765786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1492 0.2126 0.0013 2.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9444 -91.3858 -106.0342 -3.2133 0.0005 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -706.985788509 Eh

Energy Value Units
HF -706.9857885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1492 0.2126 0.0013 2.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9444 -91.3858 -106.0342 -3.2133 0.0005 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -706.985788509 Eh

Energy Value Units
HF -706.9857885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1492 0.2126 0.0013 2.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9444 -91.3858 -106.0342 -3.2133 0.0005 -0.0062

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -707.036163943 Eh

Energy Value Units
HF -707.0361639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1397 0.1825 0.0013 2.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3932 -91.5345 -105.5853 -3.0424 0.0006 -0.0058

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