GENERAL INFO

Title: 000047626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 5 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: -1197.16174659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1016 -0.4433 1.9672 2.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3429 -158.3750 -171.0145 -22.4939 -7.0590 2.1625

JOB |

Energies

Energy Value Units
SCF Done: -1197.16175193 Eh
Zero-point correction 0.365637 Eh
Thermal correction to Energy 0.389731 Eh
Thermal correction to Enthalpy 0.390675 Eh
Thermal correction to Gibbs Free Energy 0.309195 Eh
Sum of electronic and zero-point Energies -1196.796115 Eh
Sum of electronic and thermal Energies -1196.772021 Eh
Sum of electronic and thermal Enthalpies -1196.771077 Eh
Sum of electronic and thermal Free Energies -1196.852557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1167 -0.4674 1.9453 2.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1257 -157.7274 -170.9090 -23.5867 -8.0038 2.3725

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