GENERAL INFO

Title: 000030301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: -828.760485070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8256 1.3822 2.2952 3.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5886 -109.3053 -118.5972 4.7615 3.0932 5.6438

JOB |

Energies

Energy Value Units
SCF Done: -828.760521180 Eh
Zero-point correction 0.376567 Eh
Thermal correction to Energy 0.398085 Eh
Thermal correction to Enthalpy 0.399029 Eh
Thermal correction to Gibbs Free Energy 0.324954 Eh
Sum of electronic and zero-point Energies -828.383954 Eh
Sum of electronic and thermal Energies -828.362437 Eh
Sum of electronic and thermal Enthalpies -828.361492 Eh
Sum of electronic and thermal Free Energies -828.435567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6729 -3.1501 0.3648 3.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7919 -111.7984 -118.1866 0.6031 4.4544 4.9085

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