GENERAL INFO

Title: 000230225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O
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: -547.303047794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2101 0.2703 -0.8742 1.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4541 -85.4831 -87.7380 0.1832 -2.8184 0.1276

JOB |

Energies

Energy Value Units
SCF Done: -547.302970379 Eh
Zero-point correction 0.355859 Eh
Thermal correction to Energy 0.372594 Eh
Thermal correction to Enthalpy 0.373538 Eh
Thermal correction to Gibbs Free Energy 0.316052 Eh
Sum of electronic and zero-point Energies -546.947112 Eh
Sum of electronic and thermal Energies -546.930376 Eh
Sum of electronic and thermal Enthalpies -546.929432 Eh
Sum of electronic and thermal Free Energies -546.986918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2666 -0.1007 0.8299 1.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7612 -85.4460 -87.5446 -0.1990 2.9814 -0.2714

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