GENERAL INFO

Title: 000167493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 O 8
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: -1348.51386194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9984 4.2630 -0.6425 9.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6515 -150.3256 -159.2823 23.1457 1.4458 4.0537

JOB |

Energies

Energy Value Units
SCF Done: -1348.51390849 Eh
Zero-point correction 0.282095 Eh
Thermal correction to Energy 0.305513 Eh
Thermal correction to Enthalpy 0.306458 Eh
Thermal correction to Gibbs Free Energy 0.229345 Eh
Sum of electronic and zero-point Energies -1348.231814 Eh
Sum of electronic and thermal Energies -1348.208395 Eh
Sum of electronic and thermal Enthalpies -1348.207451 Eh
Sum of electronic and thermal Free Energies -1348.284563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7864 4.7241 0.1793 9.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0142 -151.9866 -159.4290 -20.7101 -2.2895 -2.2943

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