GENERAL INFO

Title: 000120940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1145.45974403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7333 -2.9990 2.1583 7.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5230 -146.8865 -163.8655 14.3501 -7.7795 2.7868

JOB |

Energies

Energy Value Units
SCF Done: -1145.45971960 Eh
Zero-point correction 0.420253 Eh
Thermal correction to Energy 0.443088 Eh
Thermal correction to Enthalpy 0.444032 Eh
Thermal correction to Gibbs Free Energy 0.365488 Eh
Sum of electronic and zero-point Energies -1145.039467 Eh
Sum of electronic and thermal Energies -1145.016632 Eh
Sum of electronic and thermal Enthalpies -1145.015688 Eh
Sum of electronic and thermal Free Energies -1145.094231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7234 -3.0182 2.1624 7.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3252 -146.2986 -164.1543 13.6743 -8.0197 3.0380

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