GENERAL INFO

Title: 000222709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO
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: -596.641552075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2130 0.4425 -0.0031 0.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5970 -94.7001 -85.6359 8.9939 -0.0247 0.0186

JOB |

Energies

Energy Value Units
SCF Done: -596.641556602 Eh
Zero-point correction 0.262743 Eh
Thermal correction to Energy 0.277636 Eh
Thermal correction to Enthalpy 0.278581 Eh
Thermal correction to Gibbs Free Energy 0.218501 Eh
Sum of electronic and zero-point Energies -596.378814 Eh
Sum of electronic and thermal Energies -596.363920 Eh
Sum of electronic and thermal Enthalpies -596.362976 Eh
Sum of electronic and thermal Free Energies -596.423055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2113 -0.4433 0.0022 0.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4082 -94.7695 -85.6358 -8.7906 -0.0069 0.0048

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