GENERAL INFO

Title: 000299331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188172
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: -1104.39691394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9205 -4.1473 -5.5189 7.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7497 -141.0937 -136.7004 18.6597 10.8838 -3.9572

JOB |

Energies

Energy Value Units
SCF Done: -1104.39683101 Eh
Zero-point correction 0.303899 Eh
Thermal correction to Energy 0.325439 Eh
Thermal correction to Enthalpy 0.326383 Eh
Thermal correction to Gibbs Free Energy 0.249784 Eh
Sum of electronic and zero-point Energies -1104.092932 Eh
Sum of electronic and thermal Energies -1104.071392 Eh
Sum of electronic and thermal Enthalpies -1104.070448 Eh
Sum of electronic and thermal Free Energies -1104.147047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5370 4.7604 3.1157 7.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6004 -132.8634 -132.0187 -18.7538 0.3487 2.8200

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