GENERAL INFO

Title: 000117299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89617
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: -462.854964160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6525 1.1194 0.9883 1.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2462 -61.2914 -68.7706 -5.3625 -1.8223 -3.1171

JOB |

Energies

Energy Value Units
SCF Done: -462.854983041 Eh
Zero-point correction 0.193612 Eh
Thermal correction to Energy 0.203018 Eh
Thermal correction to Enthalpy 0.203962 Eh
Thermal correction to Gibbs Free Energy 0.159083 Eh
Sum of electronic and zero-point Energies -462.661372 Eh
Sum of electronic and thermal Energies -462.651965 Eh
Sum of electronic and thermal Enthalpies -462.651021 Eh
Sum of electronic and thermal Free Energies -462.695900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6016 1.1383 0.9991 1.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6726 -61.7078 -68.8659 -5.2778 -1.5948 -3.2135

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