GENERAL INFO

Title: 000154452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 N 2 O 4
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: -1176.91372278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6165 -4.2656 0.0009 7.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7483 -137.4553 -160.6928 0.1274 -0.0016 0.0173

JOB |

Energies

Energy Value Units
SCF Done: -1176.91369360 Eh
Zero-point correction 0.250858 Eh
Thermal correction to Energy 0.268379 Eh
Thermal correction to Enthalpy 0.269323 Eh
Thermal correction to Gibbs Free Energy 0.205439 Eh
Sum of electronic and zero-point Energies -1176.662836 Eh
Sum of electronic and thermal Energies -1176.645315 Eh
Sum of electronic and thermal Enthalpies -1176.644371 Eh
Sum of electronic and thermal Free Energies -1176.708255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5535 4.3473 -0.0009 7.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9765 -136.9218 -160.6920 -0.6647 0.0023 0.0170

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