GENERAL INFO

Title: /TD-DFT_and_CREST conf8bis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479878
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C22H20O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -925.792448522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3784 0.4009 2.9565 3.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1492 -127.6394 -136.7200 4.5756 -0.9644 -1.5574

JOB |

Energies

Energy Value Units
SCF Done: -925.792448522 Eh
Zero-point correction 0.354403 Eh
Thermal correction to Energy 0.374129 Eh
Thermal correction to Enthalpy 0.375073 Eh
Thermal correction to Gibbs Free Energy 0.302954 Eh
Sum of electronic and zero-point Energies -925.438045 Eh
Sum of electronic and thermal Energies -925.418320 Eh
Sum of electronic and thermal Enthalpies -925.417376 Eh
Sum of electronic and thermal Free Energies -925.489495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3784 0.4009 2.9565 3.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1493 -127.6394 -136.7200 4.5756 -0.9644 -1.5574

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