GENERAL INFO

Title: 000032152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 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: -669.182810842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7664 -7.8945 -1.2254 8.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1089 -91.2053 -93.4651 -3.4622 -3.4791 -2.4008

JOB |

Energies

Energy Value Units
SCF Done: -669.182824118 Eh
Zero-point correction 0.289132 Eh
Thermal correction to Energy 0.306018 Eh
Thermal correction to Enthalpy 0.306962 Eh
Thermal correction to Gibbs Free Energy 0.243323 Eh
Sum of electronic and zero-point Energies -668.893693 Eh
Sum of electronic and thermal Energies -668.876806 Eh
Sum of electronic and thermal Enthalpies -668.875862 Eh
Sum of electronic and thermal Free Energies -668.939501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8300 7.6454 2.2111 8.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7758 -91.5832 -94.2390 2.9055 3.7767 -2.5717

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