GENERAL INFO

Title: 000074468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 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: -746.494853204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1645 5.9564 -0.9508 6.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6032 -110.7444 -104.0600 5.8555 -1.2189 -2.8929

JOB |

Energies

Energy Value Units
SCF Done: -746.494839929 Eh
Zero-point correction 0.243630 Eh
Thermal correction to Energy 0.258409 Eh
Thermal correction to Enthalpy 0.259353 Eh
Thermal correction to Gibbs Free Energy 0.201585 Eh
Sum of electronic and zero-point Energies -746.251210 Eh
Sum of electronic and thermal Energies -746.236431 Eh
Sum of electronic and thermal Enthalpies -746.235487 Eh
Sum of electronic and thermal Free Energies -746.293255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1385 -6.0130 0.6239 6.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6520 -109.0645 -106.0044 6.0154 -0.4406 4.4617

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