GENERAL INFO

Title: 000051557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32240
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: -615.064520550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2756 -1.7079 -1.9109 2.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5507 -79.4804 -92.9992 6.6845 7.4029 -4.9641

JOB |

Energies

Energy Value Units
SCF Done: -615.064510579 Eh
Zero-point correction 0.217436 Eh
Thermal correction to Energy 0.228462 Eh
Thermal correction to Enthalpy 0.229406 Eh
Thermal correction to Gibbs Free Energy 0.180621 Eh
Sum of electronic and zero-point Energies -614.847075 Eh
Sum of electronic and thermal Energies -614.836048 Eh
Sum of electronic and thermal Enthalpies -614.835104 Eh
Sum of electronic and thermal Free Energies -614.883890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2532 1.6804 -1.9381 2.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3303 -79.5992 -93.0830 6.3992 -7.2994 4.8653

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