GENERAL INFO

Title: Chromafenozide_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344630
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H30N2O3
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: -1268.22675148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9700 -0.6109 -2.7681 6.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7345 -165.1331 -173.7587 3.4180 -8.6544 2.0509

JOB |

Energies

Energy Value Units
SCF Done: -1268.22675148 Eh
Zero-point correction 0.497686 Eh
Thermal correction to Energy 0.526748 Eh
Thermal correction to Enthalpy 0.527692 Eh
Thermal correction to Gibbs Free Energy 0.436461 Eh
Sum of electronic and zero-point Energies -1267.729066 Eh
Sum of electronic and thermal Energies -1267.700004 Eh
Sum of electronic and thermal Enthalpies -1267.699059 Eh
Sum of electronic and thermal Free Energies -1267.790291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9700 -0.6109 -2.7681 6.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7345 -165.1331 -173.7587 3.4180 -8.6544 2.0509

JOB |

Energies

Energy Value Units
SCF Done: -1268.22675148 Eh

Energy Value Units
HF -1268.2267515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9700 -0.6109 -2.7681 6.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7345 -165.1331 -173.7587 3.4180 -8.6544 2.0509

JOB |

Energies

Energy Value Units
SCF Done: -1268.22675148 Eh

Energy Value Units
HF -1268.2267515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9700 -0.6109 -2.7681 6.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7345 -165.1331 -173.7587 3.4180 -8.6544 2.0509

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1268.31189686 Eh

Energy Value Units
HF -1268.3118969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9101 -0.5287 -2.7416 6.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5755 -165.1460 -173.4291 3.2038 -8.3594 2.1023

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