GENERAL INFO

Title: 000091903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1027.26241289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9846 -5.3898 0.1744 6.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5840 -126.0606 -131.9747 -14.0775 0.3016 -0.4073

JOB |

Energies

Energy Value Units
SCF Done: -1027.26242270 Eh
Zero-point correction 0.271002 Eh
Thermal correction to Energy 0.289652 Eh
Thermal correction to Enthalpy 0.290596 Eh
Thermal correction to Gibbs Free Energy 0.225408 Eh
Sum of electronic and zero-point Energies -1026.991420 Eh
Sum of electronic and thermal Energies -1026.972771 Eh
Sum of electronic and thermal Enthalpies -1026.971827 Eh
Sum of electronic and thermal Free Energies -1027.037015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8807 5.4488 0.0232 6.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0927 -127.2039 -131.9941 13.5342 0.0020 0.0817

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