GENERAL INFO

Title: 000114018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1065.95004352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2677 1.2715 -0.2172 1.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4992 -146.9350 -139.3504 1.3416 -2.8345 3.1870

JOB |

Energies

Energy Value Units
SCF Done: -1065.95002528 Eh
Zero-point correction 0.350862 Eh
Thermal correction to Energy 0.372886 Eh
Thermal correction to Enthalpy 0.373831 Eh
Thermal correction to Gibbs Free Energy 0.296760 Eh
Sum of electronic and zero-point Energies -1065.599164 Eh
Sum of electronic and thermal Energies -1065.577139 Eh
Sum of electronic and thermal Enthalpies -1065.576195 Eh
Sum of electronic and thermal Free Energies -1065.653265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3814 -1.1492 0.1986 1.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0226 -147.1013 -139.2388 -3.1064 2.5569 2.3348

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