GENERAL INFO

Title: 000052601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33870
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: -1197.16179894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8643 0.8335 -0.3950 3.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8242 -147.6742 -166.6338 -26.1050 -8.4987 -1.4667

JOB |

Energies

Energy Value Units
SCF Done: -1197.16180488 Eh
Zero-point correction 0.365677 Eh
Thermal correction to Energy 0.389755 Eh
Thermal correction to Enthalpy 0.390699 Eh
Thermal correction to Gibbs Free Energy 0.309221 Eh
Sum of electronic and zero-point Energies -1196.796128 Eh
Sum of electronic and thermal Energies -1196.772050 Eh
Sum of electronic and thermal Enthalpies -1196.771105 Eh
Sum of electronic and thermal Free Energies -1196.852584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8862 0.7718 0.3593 3.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5833 -149.0001 -166.5579 24.0922 -9.5194 1.1149

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