GENERAL INFO

Title: 000275851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173151
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: -610.734966163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9450 0.0002 -0.4323 6.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0340 -81.1913 -70.2948 0.0002 -0.4489 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -610.734966162 Eh
Zero-point correction 0.156570 Eh
Thermal correction to Energy 0.166276 Eh
Thermal correction to Enthalpy 0.167220 Eh
Thermal correction to Gibbs Free Energy 0.121488 Eh
Sum of electronic and zero-point Energies -610.578396 Eh
Sum of electronic and thermal Energies -610.568690 Eh
Sum of electronic and thermal Enthalpies -610.567746 Eh
Sum of electronic and thermal Free Energies -610.613479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9491 0.0000 0.3595 6.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2957 -81.1912 -70.3098 -0.0001 -0.5331 0.0001

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