GENERAL INFO

Title: 000226745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O
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: -537.797005498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2550 -2.7173 -0.0001 2.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1214 -66.2514 -79.9411 6.5867 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.797013372 Eh
Zero-point correction 0.182889 Eh
Thermal correction to Energy 0.192660 Eh
Thermal correction to Enthalpy 0.193604 Eh
Thermal correction to Gibbs Free Energy 0.148008 Eh
Sum of electronic and zero-point Energies -537.614125 Eh
Sum of electronic and thermal Energies -537.604354 Eh
Sum of electronic and thermal Enthalpies -537.603409 Eh
Sum of electronic and thermal Free Energies -537.649006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3595 2.7052 0.0001 2.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5994 -65.9927 -79.9409 -6.4457 0.0006 0.0000

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