GENERAL INFO

Title: 000079743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -575.115119985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1647 -1.4356 -2.3171 6.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0187 -80.2563 -67.4145 -0.2033 4.6208 -0.3632

JOB |

Energies

Energy Value Units
SCF Done: -575.115163875 Eh
Zero-point correction 0.195446 Eh
Thermal correction to Energy 0.206380 Eh
Thermal correction to Enthalpy 0.207324 Eh
Thermal correction to Gibbs Free Energy 0.157944 Eh
Sum of electronic and zero-point Energies -574.919718 Eh
Sum of electronic and thermal Energies -574.908784 Eh
Sum of electronic and thermal Enthalpies -574.907840 Eh
Sum of electronic and thermal Free Energies -574.957219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1349 -1.7558 -2.1721 6.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8475 -80.2678 -67.3264 0.3356 4.6088 0.3680

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