GENERAL INFO

Title: 000109939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -706.147775433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6790 1.1581 0.0705 8.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
2.5622 -69.3278 -102.1764 -10.2790 0.4491 0.5264

JOB |

Energies

Energy Value Units
SCF Done: -706.147781299 Eh
Zero-point correction 0.272289 Eh
Thermal correction to Energy 0.287002 Eh
Thermal correction to Enthalpy 0.287946 Eh
Thermal correction to Gibbs Free Energy 0.229415 Eh
Sum of electronic and zero-point Energies -705.875492 Eh
Sum of electronic and thermal Energies -705.860779 Eh
Sum of electronic and thermal Enthalpies -705.859835 Eh
Sum of electronic and thermal Free Energies -705.918367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2796 1.0981 0.0651 8.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
1.4904 -69.6967 -102.1742 -9.6455 -0.8674 0.4367

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