GENERAL INFO

Title: 000142963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75977
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: -461.640265616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0882 -0.0053 0.9456 3.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7852 -57.4765 -66.3390 0.0467 -6.4389 -0.3046

JOB |

Energies

Energy Value Units
SCF Done: -461.640262891 Eh
Zero-point correction 0.168776 Eh
Thermal correction to Energy 0.178087 Eh
Thermal correction to Enthalpy 0.179031 Eh
Thermal correction to Gibbs Free Energy 0.133324 Eh
Sum of electronic and zero-point Energies -461.471487 Eh
Sum of electronic and thermal Energies -461.462176 Eh
Sum of electronic and thermal Enthalpies -461.461232 Eh
Sum of electronic and thermal Free Energies -461.506939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0808 -0.0021 0.9692 3.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3157 -57.4622 -66.4493 -0.0066 -6.4747 -0.0203

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