GENERAL INFO

Title: 000130705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4
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: -993.012236948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0464 -1.5481 0.6021 1.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6297 -136.4112 -146.3927 1.7901 -0.8054 -1.7653

JOB |

Energies

Energy Value Units
SCF Done: -993.012248875 Eh
Zero-point correction 0.377107 Eh
Thermal correction to Energy 0.399024 Eh
Thermal correction to Enthalpy 0.399968 Eh
Thermal correction to Gibbs Free Energy 0.325076 Eh
Sum of electronic and zero-point Energies -992.635142 Eh
Sum of electronic and thermal Energies -992.613225 Eh
Sum of electronic and thermal Enthalpies -992.612281 Eh
Sum of electronic and thermal Free Energies -992.687173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1181 -1.5036 0.5859 1.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0170 -136.4621 -146.4643 3.4590 -0.2951 -1.5094

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