GENERAL INFO

Title: 000149516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1027.81854085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9057 0.7987 0.1108 3.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8842 -101.9085 -137.7160 -10.0439 -0.4292 1.1080

JOB |

Energies

Energy Value Units
SCF Done: -1027.81850992 Eh
Zero-point correction 0.329580 Eh
Thermal correction to Energy 0.349990 Eh
Thermal correction to Enthalpy 0.350934 Eh
Thermal correction to Gibbs Free Energy 0.279570 Eh
Sum of electronic and zero-point Energies -1027.488930 Eh
Sum of electronic and thermal Energies -1027.468520 Eh
Sum of electronic and thermal Enthalpies -1027.467576 Eh
Sum of electronic and thermal Free Energies -1027.538940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9984 1.1149 -0.1104 3.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8724 -102.6778 -137.7203 9.5062 -1.0074 -0.5612

Report data Creative Commons License
This HTML file Creative Commons License