GENERAL INFO

Title: 000128747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67573
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: -615.063187282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4363 -1.8816 -1.7213 2.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0494 -82.4309 -92.2564 4.3423 4.7408 -5.7483

JOB |

Energies

Energy Value Units
SCF Done: -615.063197581 Eh
Zero-point correction 0.217534 Eh
Thermal correction to Energy 0.228571 Eh
Thermal correction to Enthalpy 0.229515 Eh
Thermal correction to Gibbs Free Energy 0.180768 Eh
Sum of electronic and zero-point Energies -614.845663 Eh
Sum of electronic and thermal Energies -614.834627 Eh
Sum of electronic and thermal Enthalpies -614.833683 Eh
Sum of electronic and thermal Free Energies -614.882430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4492 1.8638 -1.7371 2.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0679 -82.3612 -92.3376 4.0809 -4.5942 5.6753

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