GENERAL INFO

Title: 000108966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109063
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: -1180.39800854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3768 3.1424 -1.0271 7.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8359 -146.9932 -156.0947 6.7486 -1.6625 -3.6892

JOB |

Energies

Energy Value Units
SCF Done: -1180.39791076 Eh
Zero-point correction 0.381508 Eh
Thermal correction to Energy 0.406375 Eh
Thermal correction to Enthalpy 0.407319 Eh
Thermal correction to Gibbs Free Energy 0.323313 Eh
Sum of electronic and zero-point Energies -1180.016403 Eh
Sum of electronic and thermal Energies -1179.991536 Eh
Sum of electronic and thermal Enthalpies -1179.990592 Eh
Sum of electronic and thermal Free Energies -1180.074598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5258 -3.0007 -0.0872 7.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7468 -145.9215 -157.4013 -6.3925 -0.6542 0.5322

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