GENERAL INFO

Title: 000041697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -349.851758450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6302 2.6059 -0.1293 2.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6221 -57.9904 -48.8298 3.6495 0.6615 0.4906

JOB |

Energies

Energy Value Units
SCF Done: -349.851763344 Eh
Zero-point correction 0.194994 Eh
Thermal correction to Energy 0.205074 Eh
Thermal correction to Enthalpy 0.206018 Eh
Thermal correction to Gibbs Free Energy 0.159295 Eh
Sum of electronic and zero-point Energies -349.656769 Eh
Sum of electronic and thermal Energies -349.646689 Eh
Sum of electronic and thermal Enthalpies -349.645745 Eh
Sum of electronic and thermal Free Energies -349.692468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6048 2.6102 -0.1612 2.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5795 -58.3214 -48.8525 3.6756 0.6090 0.6124

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