GENERAL INFO

Title: 000198525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1031.29157273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5540 1.8842 -1.9644 3.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5376 -143.6890 -154.6226 6.6485 0.1186 13.3568

JOB |

Energies

Energy Value Units
SCF Done: -1031.29156174 Eh
Zero-point correction 0.396059 Eh
Thermal correction to Energy 0.420884 Eh
Thermal correction to Enthalpy 0.421828 Eh
Thermal correction to Gibbs Free Energy 0.337309 Eh
Sum of electronic and zero-point Energies -1030.895503 Eh
Sum of electronic and thermal Energies -1030.870678 Eh
Sum of electronic and thermal Enthalpies -1030.869734 Eh
Sum of electronic and thermal Free Energies -1030.954252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6680 -3.0404 -0.3654 3.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2170 -156.5927 -137.1932 16.8457 -0.4432 -6.9374

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