GENERAL INFO

Title: 000021334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 6 O 2
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: -1482.22279195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0077 -0.0075 4.5968 4.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9468 -192.3490 -203.7652 74.3542 0.1033 -0.0179

JOB |

Energies

Energy Value Units
SCF Done: -1482.22279412 Eh
Zero-point correction 0.455085 Eh
Thermal correction to Energy 0.483717 Eh
Thermal correction to Enthalpy 0.484662 Eh
Thermal correction to Gibbs Free Energy 0.390897 Eh
Sum of electronic and zero-point Energies -1481.767709 Eh
Sum of electronic and thermal Energies -1481.739077 Eh
Sum of electronic and thermal Enthalpies -1481.738133 Eh
Sum of electronic and thermal Free Energies -1481.831898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0077 -0.0015 4.5968 4.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6622 -192.6340 -204.1794 74.2667 0.0388 0.0396

Report data Creative Commons License
This HTML file Creative Commons License