GENERAL INFO

Title: 000212950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22NO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -599.380763784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8589 -0.1173 -1.1568 7.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6750 -68.0315 -78.2185 -1.9110 1.5402 -0.0757

JOB |

Energies

Energy Value Units
SCF Done: -599.380716905 Eh
Zero-point correction 0.322305 Eh
Thermal correction to Energy 0.337936 Eh
Thermal correction to Enthalpy 0.338880 Eh
Thermal correction to Gibbs Free Energy 0.279134 Eh
Sum of electronic and zero-point Energies -599.058412 Eh
Sum of electronic and thermal Energies -599.042781 Eh
Sum of electronic and thermal Enthalpies -599.041837 Eh
Sum of electronic and thermal Free Energies -599.101583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8101 1.0484 0.6264 6.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1007 -68.5406 -77.4604 -0.0412 3.6106 -1.4942

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