GENERAL INFO

Title: 000208760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1179.33719284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9822 -3.8441 0.4845 9.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5189 -142.3508 -146.3297 18.2537 -0.9540 2.9199

JOB |

Energies

Energy Value Units
SCF Done: -1179.33716087 Eh
Zero-point correction 0.293619 Eh
Thermal correction to Energy 0.314744 Eh
Thermal correction to Enthalpy 0.315689 Eh
Thermal correction to Gibbs Free Energy 0.241407 Eh
Sum of electronic and zero-point Energies -1179.043542 Eh
Sum of electronic and thermal Energies -1179.022416 Eh
Sum of electronic and thermal Enthalpies -1179.021472 Eh
Sum of electronic and thermal Free Energies -1179.095754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4794 6.2923 -0.3801 9.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1476 -153.6609 -146.3595 -19.3041 0.1570 2.6184

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