GENERAL INFO

Title: 000277055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174318
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: -1104.57044236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5331 2.8533 0.3158 4.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4503 -141.8662 -141.9180 42.6116 5.3389 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -1104.57043054 Eh
Zero-point correction 0.304622 Eh
Thermal correction to Energy 0.325355 Eh
Thermal correction to Enthalpy 0.326299 Eh
Thermal correction to Gibbs Free Energy 0.254154 Eh
Sum of electronic and zero-point Energies -1104.265809 Eh
Sum of electronic and thermal Energies -1104.245075 Eh
Sum of electronic and thermal Enthalpies -1104.244131 Eh
Sum of electronic and thermal Free Energies -1104.316276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5668 -2.8287 0.0424 4.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0495 -141.1816 -141.9138 44.0269 0.0174 -0.0014

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