GENERAL INFO

Title: 000067208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1103.41586487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0219 0.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8437 -124.0367 -140.0803 15.0705 -0.0149 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1103.41592042 Eh
Zero-point correction 0.283342 Eh
Thermal correction to Energy 0.302373 Eh
Thermal correction to Enthalpy 0.303317 Eh
Thermal correction to Gibbs Free Energy 0.235315 Eh
Sum of electronic and zero-point Energies -1103.132578 Eh
Sum of electronic and thermal Energies -1103.113547 Eh
Sum of electronic and thermal Enthalpies -1103.112603 Eh
Sum of electronic and thermal Free Energies -1103.180606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0219 0.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6188 -125.2552 -140.0820 -16.4101 0.0152 -0.0065

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