GENERAL INFO

Title: 000007005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -460.482865965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6817 -0.0757 -0.0059 1.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4715 -53.6271 -69.7437 -4.5145 0.0611 -0.3507

JOB |

Energies

Energy Value Units
SCF Done: -460.482888357 Eh
Zero-point correction 0.148228 Eh
Thermal correction to Energy 0.156585 Eh
Thermal correction to Enthalpy 0.157529 Eh
Thermal correction to Gibbs Free Energy 0.115174 Eh
Sum of electronic and zero-point Energies -460.334661 Eh
Sum of electronic and thermal Energies -460.326304 Eh
Sum of electronic and thermal Enthalpies -460.325360 Eh
Sum of electronic and thermal Free Energies -460.367714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6774 0.1430 -0.0049 1.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7355 -53.2779 -69.7521 4.1977 0.0050 -0.0136

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