GENERAL INFO

Title: 000138597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 2
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: -728.287146757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2524 0.0000 0.1883 0.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1979 -113.2467 -98.2684 -0.0010 0.9945 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -728.287148888 Eh
Zero-point correction 0.228347 Eh
Thermal correction to Energy 0.240792 Eh
Thermal correction to Enthalpy 0.241736 Eh
Thermal correction to Gibbs Free Energy 0.189561 Eh
Sum of electronic and zero-point Energies -728.058802 Eh
Sum of electronic and thermal Energies -728.046357 Eh
Sum of electronic and thermal Enthalpies -728.045413 Eh
Sum of electronic and thermal Free Energies -728.097588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2509 0.0000 0.1905 0.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2252 -113.2467 -98.2865 0.0001 -0.8116 0.0002

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