GENERAL INFO

Title: 000184196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1180.66592332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6106 0.4808 2.7362 7.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8634 -153.5275 -153.6254 -6.2033 15.3792 -2.0129

JOB |

Energies

Energy Value Units
SCF Done: -1180.66590701 Eh
Zero-point correction 0.318327 Eh
Thermal correction to Energy 0.339306 Eh
Thermal correction to Enthalpy 0.340250 Eh
Thermal correction to Gibbs Free Energy 0.269139 Eh
Sum of electronic and zero-point Energies -1180.347580 Eh
Sum of electronic and thermal Energies -1180.326601 Eh
Sum of electronic and thermal Enthalpies -1180.325657 Eh
Sum of electronic and thermal Free Energies -1180.396768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5896 0.3150 2.8100 7.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6136 -153.9357 -154.0528 -5.8285 15.1443 -1.2258

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