GENERAL INFO

Title: 000015909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -461.656625909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7473 2.7886 0.1104 3.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3772 -60.2401 -68.9952 10.9257 0.4311 0.5072

JOB |

Energies

Energy Value Units
SCF Done: -461.656628225 Eh
Zero-point correction 0.167806 Eh
Thermal correction to Energy 0.178213 Eh
Thermal correction to Enthalpy 0.179157 Eh
Thermal correction to Gibbs Free Energy 0.130685 Eh
Sum of electronic and zero-point Energies -461.488822 Eh
Sum of electronic and thermal Energies -461.478416 Eh
Sum of electronic and thermal Enthalpies -461.477471 Eh
Sum of electronic and thermal Free Energies -461.525943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7199 2.8174 0.0182 3.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5836 -60.5695 -69.0230 10.7222 0.0434 -0.0461

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