GENERAL INFO

Title: 000081398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50010
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: -821.623021004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5443 -3.9007 0.0420 4.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9834 -115.3008 -107.7405 -31.3528 0.2673 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -821.623023581 Eh
Zero-point correction 0.247854 Eh
Thermal correction to Energy 0.263519 Eh
Thermal correction to Enthalpy 0.264463 Eh
Thermal correction to Gibbs Free Energy 0.202268 Eh
Sum of electronic and zero-point Energies -821.375169 Eh
Sum of electronic and thermal Energies -821.359504 Eh
Sum of electronic and thermal Enthalpies -821.358560 Eh
Sum of electronic and thermal Free Energies -821.420756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5886 -3.8830 0.0103 4.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6426 -114.4008 -107.7408 -31.4262 0.0291 -0.0826

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