GENERAL INFO

Title: 000205910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO2
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: -751.496258030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6386 -0.9077 -2.5919 3.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3110 -109.3189 -103.3865 13.2051 0.6976 1.7641

JOB |

Energies

Energy Value Units
SCF Done: -751.496188350 Eh
Zero-point correction 0.346729 Eh
Thermal correction to Energy 0.364899 Eh
Thermal correction to Enthalpy 0.365844 Eh
Thermal correction to Gibbs Free Energy 0.298695 Eh
Sum of electronic and zero-point Energies -751.149459 Eh
Sum of electronic and thermal Energies -751.131289 Eh
Sum of electronic and thermal Enthalpies -751.130345 Eh
Sum of electronic and thermal Free Energies -751.197493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7395 1.1790 2.4101 3.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5185 -108.4201 -103.7342 -13.0914 0.6612 3.0757

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