GENERAL INFO

Title: 000123686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1180.35552902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7564 3.5306 -6.3156 7.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9114 -144.7076 -160.0771 17.8143 25.3776 -4.2408

JOB |

Energies

Energy Value Units
SCF Done: -1180.35550448 Eh
Zero-point correction 0.383897 Eh
Thermal correction to Energy 0.409351 Eh
Thermal correction to Enthalpy 0.410295 Eh
Thermal correction to Gibbs Free Energy 0.323332 Eh
Sum of electronic and zero-point Energies -1179.971607 Eh
Sum of electronic and thermal Energies -1179.946154 Eh
Sum of electronic and thermal Enthalpies -1179.945210 Eh
Sum of electronic and thermal Free Energies -1180.032173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4268 -2.3840 -6.9561 7.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5043 -144.1858 -156.2286 21.3813 -20.9158 4.2902

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