GENERAL INFO

Title: 000090330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 6
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: -1254.83565750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0018 -0.3047 0.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4823 -159.8892 -152.7217 24.0718 -0.1922 -0.0879

JOB |

Energies

Energy Value Units
SCF Done: -1254.83565779 Eh
Zero-point correction 0.312255 Eh
Thermal correction to Energy 0.337177 Eh
Thermal correction to Enthalpy 0.338121 Eh
Thermal correction to Gibbs Free Energy 0.251063 Eh
Sum of electronic and zero-point Energies -1254.523403 Eh
Sum of electronic and thermal Energies -1254.498481 Eh
Sum of electronic and thermal Enthalpies -1254.497537 Eh
Sum of electronic and thermal Free Energies -1254.584595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0014 0.3047 0.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4728 -159.8985 -152.7587 -24.0604 -0.1677 0.1015

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