GENERAL INFO

Title: cyprodinil_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271042
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: -706.986436346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8604 0.3032 0.0008 1.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5535 -92.5649 -105.9732 3.3261 -0.0003 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -706.986436346 Eh
Zero-point correction 0.263631 Eh
Thermal correction to Energy 0.278509 Eh
Thermal correction to Enthalpy 0.279453 Eh
Thermal correction to Gibbs Free Energy 0.219943 Eh
Sum of electronic and zero-point Energies -706.722805 Eh
Sum of electronic and thermal Energies -706.707927 Eh
Sum of electronic and thermal Enthalpies -706.706983 Eh
Sum of electronic and thermal Free Energies -706.766493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8604 0.3032 0.0008 1.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5534 -92.5649 -105.9732 3.3261 -0.0003 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -706.986436346 Eh

Energy Value Units
HF -706.9864363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8604 0.3032 0.0008 1.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5535 -92.5649 -105.9732 3.3261 -0.0003 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -706.986436346 Eh

Energy Value Units
HF -706.9864363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8604 0.3032 0.0008 1.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5535 -92.5649 -105.9732 3.3261 -0.0003 0.0011

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -707.036833150 Eh

Energy Value Units
HF -707.0368332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8358 0.2914 0.0008 1.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0671 -92.6633 -105.5226 3.2723 -0.0002 0.0011

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