GENERAL INFO

Title: 000285260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O3
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: -990.178599389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 10.1657 0.0004 10.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3442 -136.2114 -130.5960 -0.0002 0.0088 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -990.178599389 Eh
Zero-point correction 0.272620 Eh
Thermal correction to Energy 0.290705 Eh
Thermal correction to Enthalpy 0.291649 Eh
Thermal correction to Gibbs Free Energy 0.225100 Eh
Sum of electronic and zero-point Energies -989.905980 Eh
Sum of electronic and thermal Energies -989.887895 Eh
Sum of electronic and thermal Enthalpies -989.886950 Eh
Sum of electronic and thermal Free Energies -989.953499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -10.1657 -0.0004 10.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3443 -135.1121 -130.5960 0.0000 -0.0089 -0.0004

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