GENERAL INFO

Title: 000208218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -994.660744436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2489 1.4861 2.5129 3.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0346 -118.0651 -141.2749 -1.4013 1.2124 -2.1097

JOB |

Energies

Energy Value Units
SCF Done: -994.660729890 Eh
Zero-point correction 0.348886 Eh
Thermal correction to Energy 0.369287 Eh
Thermal correction to Enthalpy 0.370231 Eh
Thermal correction to Gibbs Free Energy 0.298171 Eh
Sum of electronic and zero-point Energies -994.311844 Eh
Sum of electronic and thermal Energies -994.291443 Eh
Sum of electronic and thermal Enthalpies -994.290499 Eh
Sum of electronic and thermal Free Energies -994.362558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3246 1.1761 -2.6359 3.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4728 -117.8209 -141.2151 1.0719 0.3003 -1.4131

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