GENERAL INFO

Title: 000152543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -704.625814006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3364 -0.3433 -0.0157 0.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1581 -86.3336 -107.6903 0.3399 -1.0969 0.3580

JOB |

Energies

Energy Value Units
SCF Done: -704.625815133 Eh
Zero-point correction 0.239039 Eh
Thermal correction to Energy 0.253293 Eh
Thermal correction to Enthalpy 0.254237 Eh
Thermal correction to Gibbs Free Energy 0.198710 Eh
Sum of electronic and zero-point Energies -704.386776 Eh
Sum of electronic and thermal Energies -704.372522 Eh
Sum of electronic and thermal Enthalpies -704.371578 Eh
Sum of electronic and thermal Free Energies -704.427105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3366 0.3434 0.0038 0.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1764 -86.2998 -107.7171 -0.3423 0.0047 -0.0059

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