GENERAL INFO

Title: 000106052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86533
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: -1179.46488512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0586 0.3530 3.0653 3.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0700 -143.6213 -159.1823 -6.7552 -30.7609 16.0933

JOB |

Energies

Energy Value Units
SCF Done: -1179.46485723 Eh
Zero-point correction 0.293683 Eh
Thermal correction to Energy 0.314726 Eh
Thermal correction to Enthalpy 0.315670 Eh
Thermal correction to Gibbs Free Energy 0.241214 Eh
Sum of electronic and zero-point Energies -1179.171174 Eh
Sum of electronic and thermal Energies -1179.150132 Eh
Sum of electronic and thermal Enthalpies -1179.149188 Eh
Sum of electronic and thermal Free Energies -1179.223643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0703 0.4333 3.0472 3.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0464 -142.6226 -160.3953 -6.3464 -30.6350 14.5198

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