GENERAL INFO

Title: 000057320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1143.25886426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6168 -0.6076 -3.1934 5.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5728 -144.3871 -161.3472 -21.6852 14.6752 1.6879

JOB |

Energies

Energy Value Units
SCF Done: -1143.25885712 Eh
Zero-point correction 0.381430 Eh
Thermal correction to Energy 0.406951 Eh
Thermal correction to Enthalpy 0.407895 Eh
Thermal correction to Gibbs Free Energy 0.321727 Eh
Sum of electronic and zero-point Energies -1142.877428 Eh
Sum of electronic and thermal Energies -1142.851906 Eh
Sum of electronic and thermal Enthalpies -1142.850962 Eh
Sum of electronic and thermal Free Energies -1142.937130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6831 2.2389 -2.2242 5.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0345 -147.9997 -157.2161 -7.0227 -24.4339 8.1015

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