GENERAL INFO

Title: 000089868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -653.151238858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0956 -1.3818 -0.0003 1.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6352 -71.4720 -100.2864 -0.2678 -0.0039 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -653.151174220 Eh
Zero-point correction 0.223089 Eh
Thermal correction to Energy 0.234437 Eh
Thermal correction to Enthalpy 0.235382 Eh
Thermal correction to Gibbs Free Energy 0.186423 Eh
Sum of electronic and zero-point Energies -652.928085 Eh
Sum of electronic and thermal Energies -652.916737 Eh
Sum of electronic and thermal Enthalpies -652.915793 Eh
Sum of electronic and thermal Free Energies -652.964751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9916 -1.4583 -0.0003 1.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3748 -71.8591 -100.2847 -1.4313 -0.0039 0.0016

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