GENERAL INFO

Title: 000185116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -629.689522569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5319 -0.8736 0.0029 2.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4699 -87.2848 -89.9491 -3.4912 -0.0883 -0.0806

JOB |

Energies

Energy Value Units
SCF Done: -629.689504526 Eh
Zero-point correction 0.250246 Eh
Thermal correction to Energy 0.263544 Eh
Thermal correction to Enthalpy 0.264488 Eh
Thermal correction to Gibbs Free Energy 0.210806 Eh
Sum of electronic and zero-point Energies -629.439259 Eh
Sum of electronic and thermal Energies -629.425961 Eh
Sum of electronic and thermal Enthalpies -629.425016 Eh
Sum of electronic and thermal Free Energies -629.478698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5482 0.8248 0.0099 2.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5366 -87.4839 -89.9498 -3.2604 0.0621 0.0903

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