GENERAL INFO

Title: 000206218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124187
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: -1104.42490825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3693 5.1000 -0.3446 6.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4102 -132.4491 -141.6734 3.1216 -4.3595 0.3523

JOB |

Energies

Energy Value Units
SCF Done: -1104.42479056 Eh
Zero-point correction 0.306759 Eh
Thermal correction to Energy 0.325867 Eh
Thermal correction to Enthalpy 0.326812 Eh
Thermal correction to Gibbs Free Energy 0.257344 Eh
Sum of electronic and zero-point Energies -1104.118032 Eh
Sum of electronic and thermal Energies -1104.098923 Eh
Sum of electronic and thermal Enthalpies -1104.097979 Eh
Sum of electronic and thermal Free Energies -1104.167447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7502 5.4597 -0.3327 6.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3645 -132.8475 -141.9903 1.6254 -4.4465 -0.0943

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