GENERAL INFO

Title: 000013552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 2
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: -425.052986403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3359 -1.6903 -0.0163 2.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3860 -59.2749 -55.4437 8.1013 0.0612 -0.0454

JOB |

Energies

Energy Value Units
SCF Done: -425.052987359 Eh
Zero-point correction 0.197253 Eh
Thermal correction to Energy 0.208283 Eh
Thermal correction to Enthalpy 0.209227 Eh
Thermal correction to Gibbs Free Energy 0.160258 Eh
Sum of electronic and zero-point Energies -424.855735 Eh
Sum of electronic and thermal Energies -424.844705 Eh
Sum of electronic and thermal Enthalpies -424.843761 Eh
Sum of electronic and thermal Free Energies -424.892730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2837 -1.7305 -0.0006 2.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0467 -59.8645 -55.4432 -8.1070 -0.0020 -0.0097

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