GENERAL INFO

Title: 000118487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -348.651151116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8960 -0.0243 0.6525 2.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8130 -49.9600 -46.8714 1.5207 2.1415 0.1041

JOB |

Energies

Energy Value Units
SCF Done: -348.651146344 Eh
Zero-point correction 0.171337 Eh
Thermal correction to Energy 0.181409 Eh
Thermal correction to Enthalpy 0.182353 Eh
Thermal correction to Gibbs Free Energy 0.135452 Eh
Sum of electronic and zero-point Energies -348.479810 Eh
Sum of electronic and thermal Energies -348.469738 Eh
Sum of electronic and thermal Enthalpies -348.468794 Eh
Sum of electronic and thermal Free Energies -348.515694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8977 0.0866 0.6393 2.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6376 -49.9118 -46.9965 1.1973 -2.4162 0.6840

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