GENERAL INFO

Title: 000276826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O2
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: -993.491211869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9617 -0.4535 -0.0090 8.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5890 -141.6347 -134.6905 6.4525 -0.3900 -2.7183

JOB |

Energies

Energy Value Units
SCF Done: -993.491193134 Eh
Zero-point correction 0.325057 Eh
Thermal correction to Energy 0.345678 Eh
Thermal correction to Enthalpy 0.346622 Eh
Thermal correction to Gibbs Free Energy 0.273875 Eh
Sum of electronic and zero-point Energies -993.166136 Eh
Sum of electronic and thermal Energies -993.145515 Eh
Sum of electronic and thermal Enthalpies -993.144571 Eh
Sum of electronic and thermal Free Energies -993.217318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9596 0.4974 0.0382 8.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8476 -137.8178 -138.5066 -5.9652 -1.0810 -4.5266

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