GENERAL INFO

Title: 000194063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -1100.93592298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 0.0150 -0.0109 0.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4246 -157.6362 -129.6425 3.5894 8.6661 13.8518

JOB |

Energies

Energy Value Units
SCF Done: -1100.93590647 Eh
Zero-point correction 0.237508 Eh
Thermal correction to Energy 0.256330 Eh
Thermal correction to Enthalpy 0.257274 Eh
Thermal correction to Gibbs Free Energy 0.188478 Eh
Sum of electronic and zero-point Energies -1100.698399 Eh
Sum of electronic and thermal Energies -1100.679577 Eh
Sum of electronic and thermal Enthalpies -1100.678633 Eh
Sum of electronic and thermal Free Energies -1100.747429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -0.0047 0.0184 0.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5511 -123.8220 -163.3292 -9.6125 -0.0797 0.3484

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