GENERAL INFO

Title: 000247980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O2
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: -425.022542448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1062 -0.0001 0.0001 1.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9924 -57.0299 -59.2667 -0.0007 -0.0004 -3.6384

JOB |

Energies

Energy Value Units
SCF Done: -425.022489859 Eh
Zero-point correction 0.200907 Eh
Thermal correction to Energy 0.211022 Eh
Thermal correction to Enthalpy 0.211966 Eh
Thermal correction to Gibbs Free Energy 0.165884 Eh
Sum of electronic and zero-point Energies -424.821583 Eh
Sum of electronic and thermal Energies -424.811468 Eh
Sum of electronic and thermal Enthalpies -424.810523 Eh
Sum of electronic and thermal Free Energies -424.856606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1060 0.0003 -0.0001 1.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9068 -56.5829 -59.7139 -0.0003 0.0002 -3.4694

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