GENERAL INFO

Title: 000150007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100230
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: -1273.53913509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0713 4.2022 -1.7350 4.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0453 -153.4495 -167.6309 16.6914 -4.7650 -12.5827

JOB |

Energies

Energy Value Units
SCF Done: -1273.53917334 Eh
Zero-point correction 0.393027 Eh
Thermal correction to Energy 0.418971 Eh
Thermal correction to Enthalpy 0.419915 Eh
Thermal correction to Gibbs Free Energy 0.333416 Eh
Sum of electronic and zero-point Energies -1273.146147 Eh
Sum of electronic and thermal Energies -1273.120202 Eh
Sum of electronic and thermal Enthalpies -1273.119258 Eh
Sum of electronic and thermal Free Energies -1273.205757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0924 4.5260 0.3721 4.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6012 -145.8290 -174.9672 15.8654 2.9266 -1.9053

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