GENERAL INFO

Title: 000016790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 O 3
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: -648.840762127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5025 3.4258 0.8625 3.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4521 -66.7595 -86.9872 -4.4880 -2.0045 -3.9851

JOB |

Energies

Energy Value Units
SCF Done: -648.840755046 Eh
Zero-point correction 0.161567 Eh
Thermal correction to Energy 0.172862 Eh
Thermal correction to Enthalpy 0.173806 Eh
Thermal correction to Gibbs Free Energy 0.124189 Eh
Sum of electronic and zero-point Energies -648.679189 Eh
Sum of electronic and thermal Energies -648.667893 Eh
Sum of electronic and thermal Enthalpies -648.666949 Eh
Sum of electronic and thermal Free Energies -648.716567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4977 3.4393 0.8107 3.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3236 -66.5453 -87.0085 -3.9647 -0.7446 -4.8043

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