GENERAL INFO

Title: 000094197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -767.517178294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5329 1.9664 -0.2792 4.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8636 -103.0154 -111.7853 -16.5932 1.1842 -1.2950

JOB |

Energies

Energy Value Units
SCF Done: -767.517183636 Eh
Zero-point correction 0.252107 Eh
Thermal correction to Energy 0.268067 Eh
Thermal correction to Enthalpy 0.269011 Eh
Thermal correction to Gibbs Free Energy 0.206182 Eh
Sum of electronic and zero-point Energies -767.265076 Eh
Sum of electronic and thermal Energies -767.249117 Eh
Sum of electronic and thermal Enthalpies -767.248172 Eh
Sum of electronic and thermal Free Energies -767.311002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5232 -2.0030 0.0398 4.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5979 -102.9962 -111.9617 16.6922 1.1207 -0.3278

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