GENERAL INFO

Title: 000150359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99996
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: -1176.90677925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3193 -4.4625 -0.0002 6.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8492 -138.4964 -160.7775 9.1028 -0.0033 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -1176.90683273 Eh
Zero-point correction 0.250699 Eh
Thermal correction to Energy 0.268216 Eh
Thermal correction to Enthalpy 0.269160 Eh
Thermal correction to Gibbs Free Energy 0.205290 Eh
Sum of electronic and zero-point Energies -1176.656134 Eh
Sum of electronic and thermal Energies -1176.638617 Eh
Sum of electronic and thermal Enthalpies -1176.637673 Eh
Sum of electronic and thermal Free Energies -1176.701543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2375 -4.5403 -0.0015 6.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6687 -137.6763 -160.7786 9.4086 -0.0012 0.0302

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