GENERAL INFO

Title: 000219507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O
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: -546.128010597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0645 -1.9711 -1.5672 2.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9290 -86.4772 -86.3752 -1.7225 -1.0245 -3.3624

JOB |

Energies

Energy Value Units
SCF Done: -546.127982531 Eh
Zero-point correction 0.332208 Eh
Thermal correction to Energy 0.348973 Eh
Thermal correction to Enthalpy 0.349917 Eh
Thermal correction to Gibbs Free Energy 0.290663 Eh
Sum of electronic and zero-point Energies -545.795774 Eh
Sum of electronic and thermal Energies -545.779010 Eh
Sum of electronic and thermal Enthalpies -545.778066 Eh
Sum of electronic and thermal Free Energies -545.837320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 1.5122 2.0136 2.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8211 -84.9785 -88.2099 1.2901 1.1041 -3.1508

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