GENERAL INFO

Title: 000187099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1104.48952177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8257 4.2703 -0.3229 4.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5040 -124.4105 -137.6553 5.1521 7.1568 -10.2069

JOB |

Energies

Energy Value Units
SCF Done: -1104.48950893 Eh
Zero-point correction 0.303274 Eh
Thermal correction to Energy 0.324779 Eh
Thermal correction to Enthalpy 0.325723 Eh
Thermal correction to Gibbs Free Energy 0.249393 Eh
Sum of electronic and zero-point Energies -1104.186235 Eh
Sum of electronic and thermal Energies -1104.164730 Eh
Sum of electronic and thermal Enthalpies -1104.163786 Eh
Sum of electronic and thermal Free Energies -1104.240116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5993 3.9722 -1.6991 4.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6554 -119.4944 -144.7916 0.7665 7.3986 -0.0342

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