GENERAL INFO

Title: 000208651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121921
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: -1159.08776680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1566 0.6880 -1.5718 2.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4271 -144.6080 -128.7065 -22.3642 -7.9296 3.8872

JOB |

Energies

Energy Value Units
SCF Done: -1159.08785433 Eh
Zero-point correction 0.246865 Eh
Thermal correction to Energy 0.266486 Eh
Thermal correction to Enthalpy 0.267430 Eh
Thermal correction to Gibbs Free Energy 0.197943 Eh
Sum of electronic and zero-point Energies -1158.840989 Eh
Sum of electronic and thermal Energies -1158.821369 Eh
Sum of electronic and thermal Enthalpies -1158.820424 Eh
Sum of electronic and thermal Free Energies -1158.889911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1609 -1.0407 1.3573 2.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0831 -141.2682 -141.4253 13.1675 2.6259 -11.7801

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