GENERAL INFO

Title: 000053760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 2
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: -882.860762801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5900 -2.0497 4.1692 4.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6720 -108.7203 -123.9859 -5.7622 -2.7862 -4.5774

JOB |

Energies

Energy Value Units
SCF Done: -882.860699087 Eh
Zero-point correction 0.375755 Eh
Thermal correction to Energy 0.394808 Eh
Thermal correction to Enthalpy 0.395752 Eh
Thermal correction to Gibbs Free Energy 0.326562 Eh
Sum of electronic and zero-point Energies -882.484944 Eh
Sum of electronic and thermal Energies -882.465891 Eh
Sum of electronic and thermal Enthalpies -882.464947 Eh
Sum of electronic and thermal Free Energies -882.534137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6114 -2.2963 4.0300 4.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5027 -108.4218 -124.7456 -5.8688 -2.8166 -3.1368

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