GENERAL INFO

Title: 000070294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 1
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: -481.245061753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7471 -0.6269 0.4689 1.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6689 -60.6923 -68.3855 1.0687 1.9258 0.1917

JOB |

Energies

Energy Value Units
SCF Done: -481.245057003 Eh
Zero-point correction 0.227172 Eh
Thermal correction to Energy 0.237541 Eh
Thermal correction to Enthalpy 0.238485 Eh
Thermal correction to Gibbs Free Energy 0.190961 Eh
Sum of electronic and zero-point Energies -481.017885 Eh
Sum of electronic and thermal Energies -481.007516 Eh
Sum of electronic and thermal Enthalpies -481.006572 Eh
Sum of electronic and thermal Free Energies -481.054096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7460 -0.6279 0.4696 1.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5812 -60.7257 -68.4156 1.1147 1.9746 0.2467

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