GENERAL INFO

Title: 000194006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 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: -992.313826243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5237 2.0178 -0.1849 6.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6419 -133.8797 -135.4209 -12.6078 0.7476 -0.5009

JOB |

Energies

Energy Value Units
SCF Done: -992.313833990 Eh
Zero-point correction 0.302923 Eh
Thermal correction to Energy 0.322194 Eh
Thermal correction to Enthalpy 0.323138 Eh
Thermal correction to Gibbs Free Energy 0.254246 Eh
Sum of electronic and zero-point Energies -992.010911 Eh
Sum of electronic and thermal Energies -991.991640 Eh
Sum of electronic and thermal Enthalpies -991.990696 Eh
Sum of electronic and thermal Free Energies -992.059588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5572 1.9135 0.0709 6.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8870 -133.2101 -135.5031 -11.9165 -0.3482 0.0628

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