GENERAL INFO

Title: 000089091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 1 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: -1159.00835285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3339 3.8745 0.9353 7.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3975 -128.8830 -137.1911 17.6407 -11.8128 -1.9842

JOB |

Energies

Energy Value Units
SCF Done: -1159.00829764 Eh
Zero-point correction 0.245628 Eh
Thermal correction to Energy 0.265597 Eh
Thermal correction to Enthalpy 0.266541 Eh
Thermal correction to Gibbs Free Energy 0.194296 Eh
Sum of electronic and zero-point Energies -1158.762670 Eh
Sum of electronic and thermal Energies -1158.742701 Eh
Sum of electronic and thermal Enthalpies -1158.741757 Eh
Sum of electronic and thermal Free Energies -1158.814002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1729 -4.2070 -0.4546 7.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6007 -127.9375 -136.8625 -14.7666 14.5000 -3.2842

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