GENERAL INFO

Title: 000078843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 O 4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1216.25331911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9810 3.6879 -0.6795 4.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6608 -134.1987 -147.5160 -10.4624 -1.0859 -6.1976

JOB |

Energies

Energy Value Units
SCF Done: -1216.25332310 Eh
Zero-point correction 0.357705 Eh
Thermal correction to Energy 0.383087 Eh
Thermal correction to Enthalpy 0.384031 Eh
Thermal correction to Gibbs Free Energy 0.300323 Eh
Sum of electronic and zero-point Energies -1215.895618 Eh
Sum of electronic and thermal Energies -1215.870236 Eh
Sum of electronic and thermal Enthalpies -1215.869292 Eh
Sum of electronic and thermal Free Energies -1215.953000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5337 -3.3964 -0.1813 4.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1468 -135.9655 -149.6721 10.8601 3.4216 -2.5225

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