GENERAL INFO

Title: 000182111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -993.301653800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.6804 0.0006 3.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6297 -120.8040 -150.4476 0.0020 0.0009 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -993.301653801 Eh
Zero-point correction 0.313800 Eh
Thermal correction to Energy 0.332477 Eh
Thermal correction to Enthalpy 0.333421 Eh
Thermal correction to Gibbs Free Energy 0.265560 Eh
Sum of electronic and zero-point Energies -992.987854 Eh
Sum of electronic and thermal Energies -992.969177 Eh
Sum of electronic and thermal Enthalpies -992.968233 Eh
Sum of electronic and thermal Free Energies -993.036094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.6804 0.0006 3.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6298 -120.7767 -150.4476 -0.0002 0.0009 -0.0017

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