GENERAL INFO

Title: 000089588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -821.586477805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7353 3.2573 -2.6665 5.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0844 -103.4654 -111.1167 1.7974 -10.5053 -2.1146

JOB |

Energies

Energy Value Units
SCF Done: -821.586461854 Eh
Zero-point correction 0.244625 Eh
Thermal correction to Energy 0.261705 Eh
Thermal correction to Enthalpy 0.262649 Eh
Thermal correction to Gibbs Free Energy 0.198239 Eh
Sum of electronic and zero-point Energies -821.341837 Eh
Sum of electronic and thermal Energies -821.324757 Eh
Sum of electronic and thermal Enthalpies -821.323813 Eh
Sum of electronic and thermal Free Energies -821.388223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9511 -3.6113 1.7384 5.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5146 -102.0757 -111.5572 -3.2541 9.8639 -0.5114

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