GENERAL INFO

Title: 000081753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -575.854617075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1497 1.5678 0.0000 1.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1221 -73.8108 -86.8898 0.0496 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -575.854622002 Eh
Zero-point correction 0.188541 Eh
Thermal correction to Energy 0.198925 Eh
Thermal correction to Enthalpy 0.199869 Eh
Thermal correction to Gibbs Free Energy 0.152876 Eh
Sum of electronic and zero-point Energies -575.666081 Eh
Sum of electronic and thermal Energies -575.655697 Eh
Sum of electronic and thermal Enthalpies -575.654753 Eh
Sum of electronic and thermal Free Energies -575.701746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1676 1.5660 0.0000 1.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1319 -73.9379 -86.8897 0.1582 -0.0001 0.0002

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