GENERAL INFO

Title: 000179307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110186
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: -1179.30825073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9569 1.0508 -4.4508 8.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2041 -121.4181 -159.9217 -0.9867 -8.8776 -6.4587

JOB |

Energies

Energy Value Units
SCF Done: -1179.30831108 Eh
Zero-point correction 0.297850 Eh
Thermal correction to Energy 0.317433 Eh
Thermal correction to Enthalpy 0.318377 Eh
Thermal correction to Gibbs Free Energy 0.248345 Eh
Sum of electronic and zero-point Energies -1179.010461 Eh
Sum of electronic and thermal Energies -1178.990878 Eh
Sum of electronic and thermal Enthalpies -1178.989934 Eh
Sum of electronic and thermal Free Energies -1179.059966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0142 -0.9608 -4.3806 8.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1777 -121.0766 -160.1659 1.0892 9.3321 4.4502

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