GENERAL INFO

Title: 000188112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -935.826634752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8103 4.1870 -0.0815 4.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6287 -130.4295 -134.8293 3.6387 1.0505 -1.5071

JOB |

Energies

Energy Value Units
SCF Done: -935.826671106 Eh
Zero-point correction 0.266698 Eh
Thermal correction to Energy 0.283800 Eh
Thermal correction to Enthalpy 0.284744 Eh
Thermal correction to Gibbs Free Energy 0.221301 Eh
Sum of electronic and zero-point Energies -935.559973 Eh
Sum of electronic and thermal Energies -935.542871 Eh
Sum of electronic and thermal Enthalpies -935.541927 Eh
Sum of electronic and thermal Free Energies -935.605370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7126 -4.2282 -0.0633 4.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5717 -130.2772 -134.9355 -2.4975 -0.7393 -1.4531

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