GENERAL INFO

Title: 000042112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27013
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: -1180.34013431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0102 1.3718 -1.0788 3.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6859 -124.9486 -158.2575 17.4743 0.9014 -1.4396

JOB |

Energies

Energy Value Units
SCF Done: -1180.34013208 Eh
Zero-point correction 0.384842 Eh
Thermal correction to Energy 0.410193 Eh
Thermal correction to Enthalpy 0.411138 Eh
Thermal correction to Gibbs Free Energy 0.325724 Eh
Sum of electronic and zero-point Energies -1179.955290 Eh
Sum of electronic and thermal Energies -1179.929939 Eh
Sum of electronic and thermal Enthalpies -1179.928994 Eh
Sum of electronic and thermal Free Energies -1180.014408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0248 -1.3880 -1.0154 3.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0233 -124.4692 -158.5489 17.0358 -0.4803 1.2464

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