GENERAL INFO

Title: 000096625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3
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: -591.579255387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0845 0.0001 0.0115 5.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9162 -82.7043 -80.9988 0.0004 0.3440 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -591.579233476 Eh
Zero-point correction 0.246438 Eh
Thermal correction to Energy 0.257472 Eh
Thermal correction to Enthalpy 0.258416 Eh
Thermal correction to Gibbs Free Energy 0.209489 Eh
Sum of electronic and zero-point Energies -591.332795 Eh
Sum of electronic and thermal Energies -591.321762 Eh
Sum of electronic and thermal Enthalpies -591.320818 Eh
Sum of electronic and thermal Free Energies -591.369745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0837 -0.0001 0.0903 5.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3364 -82.7042 -80.9918 -0.0002 0.0511 -0.0001

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