GENERAL INFO

Title: 000063536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -706.015010470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4122 0.6979 -0.7663 6.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5851 -84.9630 -98.8788 -11.2280 0.2764 1.1748

JOB |

Energies

Energy Value Units
SCF Done: -706.015019320 Eh
Zero-point correction 0.276212 Eh
Thermal correction to Energy 0.291562 Eh
Thermal correction to Enthalpy 0.292506 Eh
Thermal correction to Gibbs Free Energy 0.232858 Eh
Sum of electronic and zero-point Energies -705.738808 Eh
Sum of electronic and thermal Energies -705.723458 Eh
Sum of electronic and thermal Enthalpies -705.722513 Eh
Sum of electronic and thermal Free Energies -705.782162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4032 -0.7721 0.7706 6.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2246 -84.5775 -98.9961 10.3059 -0.6453 0.5602

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