GENERAL INFO

Title: 000183273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -996.593288966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5150 -1.8222 -1.0931 2.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7374 -145.8750 -148.4703 -0.8982 4.0459 -3.0886

JOB |

Energies

Energy Value Units
SCF Done: -996.593210007 Eh
Zero-point correction 0.445160 Eh
Thermal correction to Energy 0.468657 Eh
Thermal correction to Enthalpy 0.469601 Eh
Thermal correction to Gibbs Free Energy 0.391486 Eh
Sum of electronic and zero-point Energies -996.148050 Eh
Sum of electronic and thermal Energies -996.124553 Eh
Sum of electronic and thermal Enthalpies -996.123609 Eh
Sum of electronic and thermal Free Energies -996.201724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4092 1.4195 1.6123 2.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5421 -144.4334 -149.1623 -0.0484 -4.7944 -1.1971

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