GENERAL INFO

Title: 000055842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1 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: -975.032755446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4345 -2.4544 0.0305 8.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9771 -118.3347 -136.0836 -12.4627 0.2517 -0.2958

JOB |

Energies

Energy Value Units
SCF Done: -975.032753289 Eh
Zero-point correction 0.296874 Eh
Thermal correction to Energy 0.312820 Eh
Thermal correction to Enthalpy 0.313764 Eh
Thermal correction to Gibbs Free Energy 0.254064 Eh
Sum of electronic and zero-point Energies -974.735879 Eh
Sum of electronic and thermal Energies -974.719934 Eh
Sum of electronic and thermal Enthalpies -974.718990 Eh
Sum of electronic and thermal Free Energies -974.778690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4474 2.4095 0.0319 8.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8245 -118.1084 -136.0831 -12.2234 -0.2578 0.3072

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