GENERAL INFO

Title: 000190613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 O 3
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: -950.857657403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3277 -0.7130 0.0299 3.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7211 -124.5271 -119.8630 -5.1528 1.4131 -4.2807

JOB |

Energies

Energy Value Units
SCF Done: -950.857675868 Eh
Zero-point correction 0.245481 Eh
Thermal correction to Energy 0.262664 Eh
Thermal correction to Enthalpy 0.263609 Eh
Thermal correction to Gibbs Free Energy 0.200848 Eh
Sum of electronic and zero-point Energies -950.612195 Eh
Sum of electronic and thermal Energies -950.595011 Eh
Sum of electronic and thermal Enthalpies -950.594067 Eh
Sum of electronic and thermal Free Energies -950.656828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3888 -0.3062 -0.0230 3.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9921 -123.2073 -119.7871 6.5309 0.9628 4.4100

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