GENERAL INFO

Title: 000185583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111008
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: -615.046285631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.2084 -0.0002 2.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0476 -92.0967 -81.4114 -0.0007 2.7364 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -615.046295234 Eh
Zero-point correction 0.215083 Eh
Thermal correction to Energy 0.227205 Eh
Thermal correction to Enthalpy 0.228149 Eh
Thermal correction to Gibbs Free Energy 0.175037 Eh
Sum of electronic and zero-point Energies -614.831212 Eh
Sum of electronic and thermal Energies -614.819090 Eh
Sum of electronic and thermal Enthalpies -614.818146 Eh
Sum of electronic and thermal Free Energies -614.871258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2085 0.0002 2.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1577 -92.0650 -81.3010 -0.0004 -2.8791 0.0010

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