GENERAL INFO

Title: 000002398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 4 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: -1256.31186681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6664 -4.9217 -2.7141 5.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4907 -172.3713 -154.5681 7.0421 12.0628 2.3131

JOB |

Energies

Energy Value Units
SCF Done: -1256.31184870 Eh
Zero-point correction 0.383882 Eh
Thermal correction to Energy 0.408591 Eh
Thermal correction to Enthalpy 0.409535 Eh
Thermal correction to Gibbs Free Energy 0.327780 Eh
Sum of electronic and zero-point Energies -1255.927967 Eh
Sum of electronic and thermal Energies -1255.903258 Eh
Sum of electronic and thermal Enthalpies -1255.902313 Eh
Sum of electronic and thermal Free Energies -1255.984069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9954 4.9343 -1.0242 5.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7849 -159.2130 -165.7426 12.9510 -8.1172 -5.8867

Report data Creative Commons License
This HTML file Creative Commons License