GENERAL INFO

Title: 000026160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17140
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: -746.474287404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6896 -4.4046 -3.5995 5.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9645 -107.1346 -107.2848 1.5484 3.1456 -0.2689

JOB |

Energies

Energy Value Units
SCF Done: -746.474331942 Eh
Zero-point correction 0.244230 Eh
Thermal correction to Energy 0.258331 Eh
Thermal correction to Enthalpy 0.259276 Eh
Thermal correction to Gibbs Free Energy 0.202168 Eh
Sum of electronic and zero-point Energies -746.230101 Eh
Sum of electronic and thermal Energies -746.216001 Eh
Sum of electronic and thermal Enthalpies -746.215056 Eh
Sum of electronic and thermal Free Energies -746.272164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5265 -5.6408 -0.8590 5.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2313 -107.0466 -106.8862 3.5648 2.2481 0.1693

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