GENERAL INFO

Title: 000178553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 5 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: -1273.41261773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4229 -3.0313 -2.3823 4.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7194 -157.1541 -167.5532 3.9800 9.7828 -3.8575

JOB |

Energies

Energy Value Units
SCF Done: -1273.41260403 Eh
Zero-point correction 0.387653 Eh
Thermal correction to Energy 0.413634 Eh
Thermal correction to Enthalpy 0.414579 Eh
Thermal correction to Gibbs Free Energy 0.326346 Eh
Sum of electronic and zero-point Energies -1273.024951 Eh
Sum of electronic and thermal Energies -1272.998970 Eh
Sum of electronic and thermal Enthalpies -1272.998026 Eh
Sum of electronic and thermal Free Energies -1273.086258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3131 -3.3949 1.9643 4.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9160 -158.0317 -165.7956 -5.5426 8.3722 5.0043

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