GENERAL INFO

Title: 000176543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -894.928278548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3621 1.5644 -0.0002 1.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6865 -110.3576 -133.6226 7.0899 0.0000 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -894.928275877 Eh
Zero-point correction 0.269498 Eh
Thermal correction to Energy 0.285075 Eh
Thermal correction to Enthalpy 0.286019 Eh
Thermal correction to Gibbs Free Energy 0.227097 Eh
Sum of electronic and zero-point Energies -894.658778 Eh
Sum of electronic and thermal Energies -894.643201 Eh
Sum of electronic and thermal Enthalpies -894.642257 Eh
Sum of electronic and thermal Free Energies -894.701179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3512 1.5669 0.0002 1.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7794 -110.3493 -133.6225 -7.0978 0.0001 0.0011

Report data Creative Commons License
This HTML file Creative Commons License