GENERAL INFO

Title: 000146784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78484
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: -1105.14687756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9455 8.1341 -1.0984 8.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2098 -161.4441 -147.2776 -8.9270 0.8352 -8.9978

JOB |

Energies

Energy Value Units
SCF Done: -1105.14682158 Eh
Zero-point correction 0.379716 Eh
Thermal correction to Energy 0.403079 Eh
Thermal correction to Enthalpy 0.404023 Eh
Thermal correction to Gibbs Free Energy 0.323360 Eh
Sum of electronic and zero-point Energies -1104.767105 Eh
Sum of electronic and thermal Energies -1104.743743 Eh
Sum of electronic and thermal Enthalpies -1104.742799 Eh
Sum of electronic and thermal Free Energies -1104.823462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4804 -8.1984 -1.3232 8.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9651 -161.9961 -146.9117 -7.7868 -0.3732 8.5981

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