GENERAL INFO

Title: 000260981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N4
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: -991.847814097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0345 -123.2423 -148.5773 -14.4747 -0.0174 0.0251

JOB |

Energies

Energy Value Units
SCF Done: -991.847810021 Eh
Zero-point correction 0.354561 Eh
Thermal correction to Energy 0.376137 Eh
Thermal correction to Enthalpy 0.377081 Eh
Thermal correction to Gibbs Free Energy 0.303490 Eh
Sum of electronic and zero-point Energies -991.493249 Eh
Sum of electronic and thermal Energies -991.471673 Eh
Sum of electronic and thermal Enthalpies -991.470729 Eh
Sum of electronic and thermal Free Energies -991.544320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8853 -123.3911 -148.5773 -14.3700 -0.0004 0.0006

Report data Creative Commons License
This HTML file Creative Commons License