GENERAL INFO

Title: 000202502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121232
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: -704.542398496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5757 3.0099 1.9925 3.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6644 -106.6466 -92.0222 1.4474 3.3765 -2.5390

JOB |

Energies

Energy Value Units
SCF Done: -704.542407761 Eh
Zero-point correction 0.237733 Eh
Thermal correction to Energy 0.251340 Eh
Thermal correction to Enthalpy 0.252284 Eh
Thermal correction to Gibbs Free Energy 0.195633 Eh
Sum of electronic and zero-point Energies -704.304674 Eh
Sum of electronic and thermal Energies -704.291068 Eh
Sum of electronic and thermal Enthalpies -704.290124 Eh
Sum of electronic and thermal Free Energies -704.346775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2637 -2.6691 -1.8065 3.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6658 -106.3358 -93.3057 1.1312 -2.8224 -3.5556

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