GENERAL INFO

Title: 000010321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -536.465094959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8962 4.3089 0.0033 4.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0394 -77.8173 -77.5999 3.2664 0.0193 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -536.465093308 Eh
Zero-point correction 0.154188 Eh
Thermal correction to Energy 0.165742 Eh
Thermal correction to Enthalpy 0.166686 Eh
Thermal correction to Gibbs Free Energy 0.114926 Eh
Sum of electronic and zero-point Energies -536.310906 Eh
Sum of electronic and thermal Energies -536.299351 Eh
Sum of electronic and thermal Enthalpies -536.298407 Eh
Sum of electronic and thermal Free Energies -536.350167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9396 -4.2895 0.0026 4.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0834 -78.3342 -77.6000 2.6244 -0.0247 -0.0121

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