GENERAL INFO

Title: 000075160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1064.02007507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7918 1.4929 -2.5162 10.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8109 -121.9082 -133.4911 -0.4582 -3.3348 7.1778

JOB |

Energies

Energy Value Units
SCF Done: -1064.02007467 Eh
Zero-point correction 0.255406 Eh
Thermal correction to Energy 0.274131 Eh
Thermal correction to Enthalpy 0.275075 Eh
Thermal correction to Gibbs Free Energy 0.206342 Eh
Sum of electronic and zero-point Energies -1063.764669 Eh
Sum of electronic and thermal Energies -1063.745943 Eh
Sum of electronic and thermal Enthalpies -1063.744999 Eh
Sum of electronic and thermal Free Energies -1063.813733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7906 -1.4284 2.5582 10.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0828 -121.4536 -133.9004 0.4883 3.6501 6.7663

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