GENERAL INFO

Title: 000001863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 N 2 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: -914.807162028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1911 4.2750 0.1630 4.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1753 -115.7033 -134.6870 -3.6907 -0.0483 0.6072

JOB |

Energies

Energy Value Units
SCF Done: -914.807162623 Eh
Zero-point correction 0.258262 Eh
Thermal correction to Energy 0.273825 Eh
Thermal correction to Enthalpy 0.274769 Eh
Thermal correction to Gibbs Free Energy 0.215950 Eh
Sum of electronic and zero-point Energies -914.548900 Eh
Sum of electronic and thermal Energies -914.533338 Eh
Sum of electronic and thermal Enthalpies -914.532393 Eh
Sum of electronic and thermal Free Energies -914.591213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2235 -4.2690 0.0049 4.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0970 -115.4943 -134.7060 -3.6920 -0.0131 0.0011

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