GENERAL INFO

Title: 000027115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 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: -1143.28900805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1849 -3.9662 -2.9704 5.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9561 -148.1740 -149.9745 -8.1712 17.7207 5.0475

JOB |

Energies

Energy Value Units
SCF Done: -1143.28900359 Eh
Zero-point correction 0.384777 Eh
Thermal correction to Energy 0.409710 Eh
Thermal correction to Enthalpy 0.410655 Eh
Thermal correction to Gibbs Free Energy 0.329610 Eh
Sum of electronic and zero-point Energies -1142.904226 Eh
Sum of electronic and thermal Energies -1142.879293 Eh
Sum of electronic and thermal Enthalpies -1142.878349 Eh
Sum of electronic and thermal Free Energies -1142.959394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1042 1.4091 4.7703 5.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5028 -153.5396 -144.9593 17.3419 -9.6250 1.8810

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