GENERAL INFO

Title: 000148993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 4 O 1
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: -1103.85365507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9765 -0.9008 -5.0770 7.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5136 -139.8760 -148.4447 -8.3579 16.5114 6.1935

JOB |

Energies

Energy Value Units
SCF Done: -1103.85362707 Eh
Zero-point correction 0.344832 Eh
Thermal correction to Energy 0.366805 Eh
Thermal correction to Enthalpy 0.367749 Eh
Thermal correction to Gibbs Free Energy 0.291947 Eh
Sum of electronic and zero-point Energies -1103.508796 Eh
Sum of electronic and thermal Energies -1103.486822 Eh
Sum of electronic and thermal Enthalpies -1103.485878 Eh
Sum of electronic and thermal Free Energies -1103.561680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6114 -3.7878 4.0570 7.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3671 -136.8792 -152.9464 -1.4028 15.6686 -4.0831

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