GENERAL INFO

Title: 000003970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 4 O 1
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: -953.982172717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0467 3.2664 0.4587 3.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5535 -125.3751 -132.0432 10.6265 2.2002 -0.0885

JOB |

Energies

Energy Value Units
SCF Done: -953.982128230 Eh
Zero-point correction 0.368132 Eh
Thermal correction to Energy 0.386965 Eh
Thermal correction to Enthalpy 0.387909 Eh
Thermal correction to Gibbs Free Energy 0.320357 Eh
Sum of electronic and zero-point Energies -953.613996 Eh
Sum of electronic and thermal Energies -953.595163 Eh
Sum of electronic and thermal Enthalpies -953.594219 Eh
Sum of electronic and thermal Free Energies -953.661771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0735 3.2899 -0.0142 3.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0210 -125.8730 -131.8713 -11.1606 1.1203 0.8360

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