GENERAL INFO

Title: 000123069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 1
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: -613.860720774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0729 1.6547 0.7866 1.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2070 -87.4766 -87.9905 -1.3271 4.1244 0.3101

JOB |

Energies

Energy Value Units
SCF Done: -613.860731833 Eh
Zero-point correction 0.192168 Eh
Thermal correction to Energy 0.204323 Eh
Thermal correction to Enthalpy 0.205267 Eh
Thermal correction to Gibbs Free Energy 0.152363 Eh
Sum of electronic and zero-point Energies -613.668564 Eh
Sum of electronic and thermal Energies -613.656409 Eh
Sum of electronic and thermal Enthalpies -613.655465 Eh
Sum of electronic and thermal Free Energies -613.708369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -1.8329 0.0008 1.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6502 -87.2998 -88.6682 -0.0002 -3.2733 -0.0099

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