GENERAL INFO

Title: 000059272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -995.871222219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0883 -1.3200 -3.1360 3.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0630 -125.6971 -130.5429 15.3820 4.0063 2.8916

JOB |

Energies

Energy Value Units
SCF Done: -995.871204301 Eh
Zero-point correction 0.371109 Eh
Thermal correction to Energy 0.392451 Eh
Thermal correction to Enthalpy 0.393395 Eh
Thermal correction to Gibbs Free Energy 0.319385 Eh
Sum of electronic and zero-point Energies -995.500096 Eh
Sum of electronic and thermal Energies -995.478754 Eh
Sum of electronic and thermal Enthalpies -995.477809 Eh
Sum of electronic and thermal Free Energies -995.551819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5559 0.5055 -3.0251 3.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1300 -131.6335 -131.3603 -5.7796 -5.3506 -0.3152

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