GENERAL INFO

Title: 000212948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20NO
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: -560.127012675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3864 -0.3794 1.4351 8.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2164 -63.6112 -71.7598 1.3542 0.7627 -1.1226

JOB |

Energies

Energy Value Units
SCF Done: -560.127035575 Eh
Zero-point correction 0.294280 Eh
Thermal correction to Energy 0.308612 Eh
Thermal correction to Enthalpy 0.309556 Eh
Thermal correction to Gibbs Free Energy 0.253253 Eh
Sum of electronic and zero-point Energies -559.832756 Eh
Sum of electronic and thermal Energies -559.818424 Eh
Sum of electronic and thermal Enthalpies -559.817480 Eh
Sum of electronic and thermal Free Energies -559.873782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1742 -1.2978 0.9967 7.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8739 -63.0116 -71.5316 2.9620 2.8960 0.2619

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