GENERAL INFO

Title: 000282742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177710
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: -1104.54093138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4630 -0.3728 2.4383 4.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0400 -142.5568 -144.2973 6.9897 4.2052 1.8910

JOB |

Energies

Energy Value Units
SCF Done: -1104.54097348 Eh
Zero-point correction 0.306612 Eh
Thermal correction to Energy 0.327028 Eh
Thermal correction to Enthalpy 0.327972 Eh
Thermal correction to Gibbs Free Energy 0.255393 Eh
Sum of electronic and zero-point Energies -1104.234362 Eh
Sum of electronic and thermal Energies -1104.213945 Eh
Sum of electronic and thermal Enthalpies -1104.213001 Eh
Sum of electronic and thermal Free Energies -1104.285581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6822 0.5347 -2.0567 4.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5422 -141.6511 -142.0475 -8.2415 -6.0778 3.3703

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