GENERAL INFO

Title: 000028245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1105.13377983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1447 -2.7477 0.8541 3.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3728 -132.4760 -154.2304 6.0548 0.5204 13.2058

JOB |

Energies

Energy Value Units
SCF Done: -1105.13370740 Eh
Zero-point correction 0.379175 Eh
Thermal correction to Energy 0.402502 Eh
Thermal correction to Enthalpy 0.403446 Eh
Thermal correction to Gibbs Free Energy 0.324873 Eh
Sum of electronic and zero-point Energies -1104.754532 Eh
Sum of electronic and thermal Energies -1104.731206 Eh
Sum of electronic and thermal Enthalpies -1104.730262 Eh
Sum of electronic and thermal Free Energies -1104.808834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5931 -2.6752 -1.4425 3.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5359 -126.8698 -158.7394 -2.0384 -2.1713 -7.1779

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