GENERAL INFO

Title: 000092637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 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: -918.330789472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9972 -1.6202 2.0016 2.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9085 -113.0172 -122.3690 0.6545 -3.1634 -2.8020

JOB |

Energies

Energy Value Units
SCF Done: -918.330798466 Eh
Zero-point correction 0.320622 Eh
Thermal correction to Energy 0.340481 Eh
Thermal correction to Enthalpy 0.341426 Eh
Thermal correction to Gibbs Free Energy 0.271511 Eh
Sum of electronic and zero-point Energies -918.010176 Eh
Sum of electronic and thermal Energies -917.990317 Eh
Sum of electronic and thermal Enthalpies -917.989373 Eh
Sum of electronic and thermal Free Energies -918.059288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9816 -1.6230 -2.0071 2.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9461 -113.1837 -122.2346 -0.2294 -3.4786 2.7680

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