GENERAL INFO

Title: 000017301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -615.092734146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7693 -2.1566 0.0000 2.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6124 -75.0946 -93.1054 -8.0882 -0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -615.092718917 Eh
Zero-point correction 0.216106 Eh
Thermal correction to Energy 0.227947 Eh
Thermal correction to Enthalpy 0.228891 Eh
Thermal correction to Gibbs Free Energy 0.178328 Eh
Sum of electronic and zero-point Energies -614.876612 Eh
Sum of electronic and thermal Energies -614.864772 Eh
Sum of electronic and thermal Enthalpies -614.863828 Eh
Sum of electronic and thermal Free Energies -614.914391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8147 -2.1399 0.0000 2.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4459 -75.6269 -93.1053 7.8460 -0.0002 0.0001

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