GENERAL INFO

Title: 000004141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -481.634835050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3480 -0.1401 -0.8795 6.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1855 -55.2706 -61.3152 0.4050 -1.5714 0.5802

JOB |

Energies

Energy Value Units
SCF Done: -481.634772811 Eh
Zero-point correction 0.236530 Eh
Thermal correction to Energy 0.249062 Eh
Thermal correction to Enthalpy 0.250006 Eh
Thermal correction to Gibbs Free Energy 0.197725 Eh
Sum of electronic and zero-point Energies -481.398243 Eh
Sum of electronic and thermal Energies -481.385711 Eh
Sum of electronic and thermal Enthalpies -481.384767 Eh
Sum of electronic and thermal Free Energies -481.437048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8151 -0.0385 0.7182 5.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5323 -55.2236 -61.4245 -0.2727 -1.8408 0.0031

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