GENERAL INFO

Title: 000225374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O
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: -348.628581883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4293 -0.1127 1.7174 1.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9252 -50.4097 -49.0447 0.8463 -0.8012 -0.5774

JOB |

Energies

Energy Value Units
SCF Done: -348.628605767 Eh
Zero-point correction 0.170422 Eh
Thermal correction to Energy 0.180724 Eh
Thermal correction to Enthalpy 0.181668 Eh
Thermal correction to Gibbs Free Energy 0.133426 Eh
Sum of electronic and zero-point Energies -348.458184 Eh
Sum of electronic and thermal Energies -348.447882 Eh
Sum of electronic and thermal Enthalpies -348.446938 Eh
Sum of electronic and thermal Free Energies -348.495180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4385 -0.0986 1.7160 1.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9187 -50.4777 -49.0382 0.9434 0.9709 0.3906

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