GENERAL INFO

Title: 000036688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23651
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: -995.837679777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2006 -0.0795 2.9239 3.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4763 -137.3468 -135.3687 6.4903 -3.5508 -0.8248

JOB |

Energies

Energy Value Units
SCF Done: -995.837699359 Eh
Zero-point correction 0.370172 Eh
Thermal correction to Energy 0.391756 Eh
Thermal correction to Enthalpy 0.392700 Eh
Thermal correction to Gibbs Free Energy 0.316361 Eh
Sum of electronic and zero-point Energies -995.467527 Eh
Sum of electronic and thermal Energies -995.445944 Eh
Sum of electronic and thermal Enthalpies -995.444999 Eh
Sum of electronic and thermal Free Energies -995.521339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2918 -0.0727 -2.8531 3.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8764 -135.7678 -134.7692 -8.2230 3.7030 -0.7120

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