GENERAL INFO

Title: 000159660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -614.477316258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4021 -0.1666 1.2747 13.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.7672 -64.6673 -77.1047 2.8807 7.4036 0.7804

JOB |

Energies

Energy Value Units
SCF Done: -614.477340269 Eh
Zero-point correction 0.302739 Eh
Thermal correction to Energy 0.319249 Eh
Thermal correction to Enthalpy 0.320193 Eh
Thermal correction to Gibbs Free Energy 0.256668 Eh
Sum of electronic and zero-point Energies -614.174601 Eh
Sum of electronic and thermal Energies -614.158091 Eh
Sum of electronic and thermal Enthalpies -614.157147 Eh
Sum of electronic and thermal Free Energies -614.220672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9454 -0.2711 -1.0809 12.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3832 -64.7536 -76.9931 -2.6550 8.3104 -1.1728

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