GENERAL INFO

Title: 000176006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106889
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: -648.816424129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7414 4.8841 0.1892 6.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8539 -66.3610 -81.3298 -2.5158 -0.9730 -0.0550

JOB |

Energies

Energy Value Units
SCF Done: -648.816426993 Eh
Zero-point correction 0.161895 Eh
Thermal correction to Energy 0.172695 Eh
Thermal correction to Enthalpy 0.173639 Eh
Thermal correction to Gibbs Free Energy 0.125796 Eh
Sum of electronic and zero-point Energies -648.654532 Eh
Sum of electronic and thermal Energies -648.643732 Eh
Sum of electronic and thermal Enthalpies -648.642788 Eh
Sum of electronic and thermal Free Energies -648.690631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8270 4.8176 0.1834 6.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2334 -66.8155 -81.3106 -2.3734 -0.8201 0.1012

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