GENERAL INFO

Title: 000182788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -915.653696461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0657 -3.7220 0.1614 5.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1466 -132.4963 -132.0887 7.3902 1.3455 0.8836

JOB |

Energies

Energy Value Units
SCF Done: -915.653699286 Eh
Zero-point correction 0.346262 Eh
Thermal correction to Energy 0.364660 Eh
Thermal correction to Enthalpy 0.365605 Eh
Thermal correction to Gibbs Free Energy 0.298853 Eh
Sum of electronic and zero-point Energies -915.307438 Eh
Sum of electronic and thermal Energies -915.289039 Eh
Sum of electronic and thermal Enthalpies -915.288095 Eh
Sum of electronic and thermal Free Energies -915.354846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0981 -3.6876 0.1335 5.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7775 -132.9787 -132.2146 8.6995 -0.3978 0.6762

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