GENERAL INFO

Title: 000032499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19519
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: -767.512438731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2848 -1.2981 -2.1809 6.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8294 -95.9198 -110.1942 6.3140 9.7851 1.9288

JOB |

Energies

Energy Value Units
SCF Done: -767.512447656 Eh
Zero-point correction 0.251335 Eh
Thermal correction to Energy 0.267541 Eh
Thermal correction to Enthalpy 0.268486 Eh
Thermal correction to Gibbs Free Energy 0.203124 Eh
Sum of electronic and zero-point Energies -767.261113 Eh
Sum of electronic and thermal Energies -767.244906 Eh
Sum of electronic and thermal Enthalpies -767.243962 Eh
Sum of electronic and thermal Free Energies -767.309324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2870 -1.5154 2.0297 6.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2619 -95.7310 -110.3835 -7.2826 8.9654 -0.5439

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