GENERAL INFO

Title: 000088765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -705.753668001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3844 -1.4648 3.0384 3.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9187 -90.3092 -99.6601 0.1222 -3.4817 4.2595

JOB |

Energies

Energy Value Units
SCF Done: -705.753620049 Eh
Zero-point correction 0.262417 Eh
Thermal correction to Energy 0.276549 Eh
Thermal correction to Enthalpy 0.277494 Eh
Thermal correction to Gibbs Free Energy 0.220331 Eh
Sum of electronic and zero-point Energies -705.491203 Eh
Sum of electronic and thermal Energies -705.477071 Eh
Sum of electronic and thermal Enthalpies -705.476126 Eh
Sum of electronic and thermal Free Energies -705.533289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7448 -0.5612 3.2644 3.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6363 -89.5130 -100.8922 -2.4136 -3.4510 1.1060

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