GENERAL INFO

Title: 000097466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63019
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: -461.656006929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0964 -0.0321 -0.0018 2.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3097 -55.7667 -68.9768 4.0467 -0.0014 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -461.656061041 Eh
Zero-point correction 0.169709 Eh
Thermal correction to Energy 0.178895 Eh
Thermal correction to Enthalpy 0.179839 Eh
Thermal correction to Gibbs Free Energy 0.135539 Eh
Sum of electronic and zero-point Energies -461.486352 Eh
Sum of electronic and thermal Energies -461.477166 Eh
Sum of electronic and thermal Enthalpies -461.476222 Eh
Sum of electronic and thermal Free Energies -461.520522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0927 0.1269 0.0018 2.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7246 -55.4264 -68.9777 -3.5937 0.0018 0.0066

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