GENERAL INFO

Title: 000274889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O4
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: -1104.46361036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.5824 0.0002 0.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4207 -139.2784 -164.3670 -0.0183 -12.1854 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -1104.46360190 Eh
Zero-point correction 0.299744 Eh
Thermal correction to Energy 0.324030 Eh
Thermal correction to Enthalpy 0.324974 Eh
Thermal correction to Gibbs Free Energy 0.241608 Eh
Sum of electronic and zero-point Energies -1104.163858 Eh
Sum of electronic and thermal Energies -1104.139572 Eh
Sum of electronic and thermal Enthalpies -1104.138628 Eh
Sum of electronic and thermal Free Energies -1104.221994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.5825 0.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6200 -163.1679 -139.2995 15.2344 -0.0006 -0.0003

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