GENERAL INFO

Title: 000274884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O3
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: -610.746506511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9360 -3.5092 -0.0078 6.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3172 -72.0567 -77.5301 13.8876 0.0140 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -610.746516952 Eh
Zero-point correction 0.154155 Eh
Thermal correction to Energy 0.165324 Eh
Thermal correction to Enthalpy 0.166268 Eh
Thermal correction to Gibbs Free Energy 0.116437 Eh
Sum of electronic and zero-point Energies -610.592362 Eh
Sum of electronic and thermal Energies -610.581193 Eh
Sum of electronic and thermal Enthalpies -610.580249 Eh
Sum of electronic and thermal Free Energies -610.630080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9871 3.4363 0.0008 6.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1949 -71.7147 -77.5303 14.1618 0.0001 0.0002

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