GENERAL INFO

Title: 000080640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -462.870515887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1109 -1.6985 -0.2297 2.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3021 -62.8466 -68.2954 -2.8668 0.0838 -0.4200

JOB |

Energies

Energy Value Units
SCF Done: -462.870513603 Eh
Zero-point correction 0.191702 Eh
Thermal correction to Energy 0.201538 Eh
Thermal correction to Enthalpy 0.202482 Eh
Thermal correction to Gibbs Free Energy 0.156919 Eh
Sum of electronic and zero-point Energies -462.678812 Eh
Sum of electronic and thermal Energies -462.668976 Eh
Sum of electronic and thermal Enthalpies -462.668032 Eh
Sum of electronic and thermal Free Energies -462.713594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1183 1.6951 0.2194 2.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5772 -62.9190 -68.2905 2.6027 -0.0916 -0.4708

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