GENERAL INFO

Title: 000038133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25086
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: -481.245828377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6163 -0.2250 0.0396 0.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2382 -62.7258 -67.5804 -2.9325 -1.9497 -1.0531

JOB |

Energies

Energy Value Units
SCF Done: -481.245814049 Eh
Zero-point correction 0.222519 Eh
Thermal correction to Energy 0.234911 Eh
Thermal correction to Enthalpy 0.235855 Eh
Thermal correction to Gibbs Free Energy 0.182883 Eh
Sum of electronic and zero-point Energies -481.023295 Eh
Sum of electronic and thermal Energies -481.010903 Eh
Sum of electronic and thermal Enthalpies -481.009959 Eh
Sum of electronic and thermal Free Energies -481.062931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6267 -0.1973 0.0141 0.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1591 -62.8195 -67.6799 -2.7063 -2.2172 -0.7119

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