GENERAL INFO

Title: 000240355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N6
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: -1182.03915043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0054 0.0000 0.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9053 -176.7812 -146.6051 0.0005 0.0080 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -1182.03915355 Eh
Zero-point correction 0.462361 Eh
Thermal correction to Energy 0.491111 Eh
Thermal correction to Enthalpy 0.492055 Eh
Thermal correction to Gibbs Free Energy 0.398991 Eh
Sum of electronic and zero-point Energies -1181.576793 Eh
Sum of electronic and thermal Energies -1181.548042 Eh
Sum of electronic and thermal Enthalpies -1181.547098 Eh
Sum of electronic and thermal Free Energies -1181.640163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0054 0.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9042 -146.6043 -176.7808 0.1583 0.0005 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License