GENERAL INFO

Title: 000014243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9460
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: -348.679412317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1072 -2.8059 -0.0842 3.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0558 -51.5627 -50.0424 8.2256 1.1501 0.3167

JOB |

Energies

Energy Value Units
SCF Done: -348.679412231 Eh
Zero-point correction 0.171200 Eh
Thermal correction to Energy 0.181381 Eh
Thermal correction to Enthalpy 0.182325 Eh
Thermal correction to Gibbs Free Energy 0.134986 Eh
Sum of electronic and zero-point Energies -348.508212 Eh
Sum of electronic and thermal Energies -348.498032 Eh
Sum of electronic and thermal Enthalpies -348.497087 Eh
Sum of electronic and thermal Free Energies -348.544427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0721 -2.8328 -0.0514 3.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2465 -51.9372 -50.0434 -8.5473 0.8493 -0.5002

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