GENERAL INFO

Title: 000002236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 1 O 7
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: -1234.13013126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2530 6.9526 -0.7726 8.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6696 -142.3997 -148.1348 6.1348 2.5811 3.3965

JOB |

Energies

Energy Value Units
SCF Done: -1234.13015784 Eh
Zero-point correction 0.250819 Eh
Thermal correction to Energy 0.271435 Eh
Thermal correction to Enthalpy 0.272379 Eh
Thermal correction to Gibbs Free Energy 0.201466 Eh
Sum of electronic and zero-point Energies -1233.879339 Eh
Sum of electronic and thermal Energies -1233.858723 Eh
Sum of electronic and thermal Enthalpies -1233.857779 Eh
Sum of electronic and thermal Free Energies -1233.928692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8252 7.2376 -0.1174 8.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4825 -141.9176 -148.0192 3.0383 -1.6786 3.0553

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