GENERAL INFO

Title: 000177285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 3 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: -1086.82744525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3797 5.4318 0.7309 7.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4593 -190.5812 -150.2103 17.4401 -1.4509 -4.2506

JOB |

Energies

Energy Value Units
SCF Done: -1086.82746882 Eh
Zero-point correction 0.349093 Eh
Thermal correction to Energy 0.370990 Eh
Thermal correction to Enthalpy 0.371935 Eh
Thermal correction to Gibbs Free Energy 0.296631 Eh
Sum of electronic and zero-point Energies -1086.478376 Eh
Sum of electronic and thermal Energies -1086.456478 Eh
Sum of electronic and thermal Enthalpies -1086.455534 Eh
Sum of electronic and thermal Free Energies -1086.530838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6819 -5.2146 0.3386 7.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7730 -188.4219 -149.9377 23.1649 1.3819 1.7501

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