GENERAL INFO

Title: 000236792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136129
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: -1104.52935684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3792 -131.0000 -163.8731 -0.0017 0.5010 -0.0274

JOB |

Energies

Energy Value Units
SCF Done: -1104.52935644 Eh
Zero-point correction 0.301061 Eh
Thermal correction to Energy 0.323592 Eh
Thermal correction to Enthalpy 0.324536 Eh
Thermal correction to Gibbs Free Energy 0.249394 Eh
Sum of electronic and zero-point Energies -1104.228295 Eh
Sum of electronic and thermal Energies -1104.205765 Eh
Sum of electronic and thermal Enthalpies -1104.204820 Eh
Sum of electronic and thermal Free Energies -1104.279963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3754 -130.9999 -163.8769 -0.0043 -0.0088 0.0009

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