GENERAL INFO

Title: 000096874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1069.03147314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2551 -0.0216 0.0177 8.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8691 -166.2992 -162.8214 -0.0652 0.0429 -13.4341

JOB |

Energies

Energy Value Units
SCF Done: -1069.03148324 Eh
Zero-point correction 0.384957 Eh
Thermal correction to Energy 0.409781 Eh
Thermal correction to Enthalpy 0.410725 Eh
Thermal correction to Gibbs Free Energy 0.325116 Eh
Sum of electronic and zero-point Energies -1068.646527 Eh
Sum of electronic and thermal Energies -1068.621702 Eh
Sum of electronic and thermal Enthalpies -1068.620758 Eh
Sum of electronic and thermal Free Energies -1068.706367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2554 -0.0182 0.0210 8.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2958 -175.7993 -153.3227 -0.0408 0.0538 -7.5622

Report data Creative Commons License
This HTML file Creative Commons License