GENERAL INFO

Title: 000030721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4 O 3
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: -1139.81967835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8138 2.4433 0.6331 2.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8258 -155.4484 -147.0704 -20.8636 -6.1968 -14.0675

JOB |

Energies

Energy Value Units
SCF Done: -1139.81970863 Eh
Zero-point correction 0.334581 Eh
Thermal correction to Energy 0.355503 Eh
Thermal correction to Enthalpy 0.356447 Eh
Thermal correction to Gibbs Free Energy 0.284322 Eh
Sum of electronic and zero-point Energies -1139.485128 Eh
Sum of electronic and thermal Energies -1139.464206 Eh
Sum of electronic and thermal Enthalpies -1139.463262 Eh
Sum of electronic and thermal Free Energies -1139.535386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5601 -2.4859 0.7341 2.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6325 -158.0684 -148.2534 -17.8276 5.3047 15.0430

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