GENERAL INFO

Title: 20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/246432
Program: Gaussian 16 AS64L-G16RevC.01
Author: Laconsay, Croix
Formula: C16H14O2
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: -768.018126726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1655 -4.9464 0.5615 7.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0431 -87.9919 -107.0871 -19.0882 0.6213 1.7110

JOB |

Energies

Energy Value Units
SCF Done: -768.018126726 Eh
Zero-point correction 0.259486 Eh
Thermal correction to Energy 0.273985 Eh
Thermal correction to Enthalpy 0.274930 Eh
Thermal correction to Gibbs Free Energy 0.216283 Eh
Sum of electronic and zero-point Energies -767.758641 Eh
Sum of electronic and thermal Energies -767.744141 Eh
Sum of electronic and thermal Enthalpies -767.743197 Eh
Sum of electronic and thermal Free Energies -767.801844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1655 -4.9464 0.5615 7.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0431 -87.9919 -107.0871 -19.0882 0.6213 1.7110

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