GENERAL INFO

Title: 000189238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 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: -819.182226011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7703 0.6048 -0.0021 7.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3654 -92.0915 -112.9597 6.0077 -0.0104 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -819.182224594 Eh
Zero-point correction 0.204758 Eh
Thermal correction to Energy 0.217975 Eh
Thermal correction to Enthalpy 0.218919 Eh
Thermal correction to Gibbs Free Energy 0.164765 Eh
Sum of electronic and zero-point Energies -818.977466 Eh
Sum of electronic and thermal Energies -818.964250 Eh
Sum of electronic and thermal Enthalpies -818.963306 Eh
Sum of electronic and thermal Free Energies -819.017460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7725 0.5772 0.0021 7.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2728 -92.0430 -112.9597 -5.8122 -0.0108 -0.0009

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