GENERAL INFO

Title: 000186037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110731
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: -615.014144660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5458 -0.6895 -0.0860 0.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1245 -78.8944 -93.0502 3.2195 0.2340 1.8019

JOB |

Energies

Energy Value Units
SCF Done: -615.014145703 Eh
Zero-point correction 0.213559 Eh
Thermal correction to Energy 0.226628 Eh
Thermal correction to Enthalpy 0.227572 Eh
Thermal correction to Gibbs Free Energy 0.173114 Eh
Sum of electronic and zero-point Energies -614.800586 Eh
Sum of electronic and thermal Energies -614.787517 Eh
Sum of electronic and thermal Enthalpies -614.786573 Eh
Sum of electronic and thermal Free Energies -614.841032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6112 0.6378 -0.0015 0.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5490 -79.2456 -93.2769 -2.9083 -0.0210 -0.0056

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