GENERAL INFO

Title: 000093965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -573.948576862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0926 2.4636 0.1066 3.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0985 -71.0119 -72.5322 7.0824 -0.0605 -0.2180

JOB |

Energies

Energy Value Units
SCF Done: -573.948588380 Eh
Zero-point correction 0.171030 Eh
Thermal correction to Energy 0.182384 Eh
Thermal correction to Enthalpy 0.183329 Eh
Thermal correction to Gibbs Free Energy 0.134278 Eh
Sum of electronic and zero-point Energies -573.777559 Eh
Sum of electronic and thermal Energies -573.766204 Eh
Sum of electronic and thermal Enthalpies -573.765260 Eh
Sum of electronic and thermal Free Energies -573.814310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1330 2.4312 -0.0046 3.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3222 -70.9027 -72.5251 7.3031 -0.0180 -0.0068

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