GENERAL INFO

Title: 000181107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 4
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: -647.863296936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5915 4.2965 0.0114 7.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5114 -70.8350 -75.3460 6.8347 -0.0404 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -647.863287449 Eh
Zero-point correction 0.154439 Eh
Thermal correction to Energy 0.165442 Eh
Thermal correction to Enthalpy 0.166386 Eh
Thermal correction to Gibbs Free Energy 0.117835 Eh
Sum of electronic and zero-point Energies -647.708849 Eh
Sum of electronic and thermal Energies -647.697846 Eh
Sum of electronic and thermal Enthalpies -647.696901 Eh
Sum of electronic and thermal Free Energies -647.745452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7191 -4.1251 0.0114 7.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5407 -71.4580 -75.3458 6.8141 0.0401 0.0074

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