GENERAL INFO

Title: 000100628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -987.942719413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8007 2.7607 0.0801 6.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0772 -125.8808 -122.3669 -13.0341 5.1323 -0.5919

JOB |

Energies

Energy Value Units
SCF Done: -987.942738510 Eh
Zero-point correction 0.243160 Eh
Thermal correction to Energy 0.261512 Eh
Thermal correction to Enthalpy 0.262456 Eh
Thermal correction to Gibbs Free Energy 0.196402 Eh
Sum of electronic and zero-point Energies -987.699578 Eh
Sum of electronic and thermal Energies -987.681227 Eh
Sum of electronic and thermal Enthalpies -987.680283 Eh
Sum of electronic and thermal Free Energies -987.746336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8612 -2.6312 0.0207 6.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7368 -125.4200 -122.8582 -14.4561 0.0628 -0.0965

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