GENERAL INFO

Title: 000183603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113235
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: -1180.58140308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6470 1.9284 -1.7156 9.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7913 -140.2927 -150.9416 -0.7108 -1.0386 -8.2151

JOB |

Energies

Energy Value Units
SCF Done: -1180.58133760 Eh
Zero-point correction 0.316053 Eh
Thermal correction to Energy 0.337807 Eh
Thermal correction to Enthalpy 0.338751 Eh
Thermal correction to Gibbs Free Energy 0.261909 Eh
Sum of electronic and zero-point Energies -1180.265285 Eh
Sum of electronic and thermal Energies -1180.243531 Eh
Sum of electronic and thermal Enthalpies -1180.242586 Eh
Sum of electronic and thermal Free Energies -1180.319428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5900 2.7218 -0.4701 9.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6988 -135.7031 -155.3433 1.1095 -0.3509 -0.8895

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