GENERAL INFO

Title: 000070668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 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: -976.010703942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0316 -1.9895 3.3666 3.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0975 -138.5177 -135.6922 -0.2903 -0.7664 5.1136

JOB |

Energies

Energy Value Units
SCF Done: -976.010659283 Eh
Zero-point correction 0.384723 Eh
Thermal correction to Energy 0.405347 Eh
Thermal correction to Enthalpy 0.406292 Eh
Thermal correction to Gibbs Free Energy 0.333600 Eh
Sum of electronic and zero-point Energies -975.625936 Eh
Sum of electronic and thermal Energies -975.605312 Eh
Sum of electronic and thermal Enthalpies -975.604368 Eh
Sum of electronic and thermal Free Energies -975.677059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0708 -2.5860 -2.9324 3.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0903 -140.0168 -134.0086 0.2047 -0.7821 -4.1138

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