GENERAL INFO

Title: 000000326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5150
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: -462.862603070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2183 1.9578 -0.0003 4.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2159 -60.8817 -68.5231 -8.0550 -0.0009 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -462.862604648 Eh
Zero-point correction 0.190402 Eh
Thermal correction to Energy 0.201314 Eh
Thermal correction to Enthalpy 0.202258 Eh
Thermal correction to Gibbs Free Energy 0.153357 Eh
Sum of electronic and zero-point Energies -462.672203 Eh
Sum of electronic and thermal Energies -462.661291 Eh
Sum of electronic and thermal Enthalpies -462.660347 Eh
Sum of electronic and thermal Free Energies -462.709247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1949 2.0074 -0.0007 4.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0002 -60.9736 -68.5231 8.3625 -0.0045 0.0054

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