GENERAL INFO

Title: 000070506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47030
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: -462.850352165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0921 -1.3463 -0.9923 1.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0843 -61.3096 -68.5904 -0.9467 -2.8208 -1.2772

JOB |

Energies

Energy Value Units
SCF Done: -462.850374929 Eh
Zero-point correction 0.192656 Eh
Thermal correction to Energy 0.202399 Eh
Thermal correction to Enthalpy 0.203344 Eh
Thermal correction to Gibbs Free Energy 0.157505 Eh
Sum of electronic and zero-point Energies -462.657719 Eh
Sum of electronic and thermal Energies -462.647976 Eh
Sum of electronic and thermal Enthalpies -462.647031 Eh
Sum of electronic and thermal Free Energies -462.692870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0545 1.3765 0.9912 1.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4556 -61.3376 -68.5777 0.8832 2.7160 -1.2312

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