GENERAL INFO

Title: 000007039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8809
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: -575.093871874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5016 4.6280 1.2647 4.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2786 -80.2992 -68.7769 -1.4044 3.0677 1.1820

JOB |

Energies

Energy Value Units
SCF Done: -575.093903279 Eh
Zero-point correction 0.193331 Eh
Thermal correction to Energy 0.204960 Eh
Thermal correction to Enthalpy 0.205904 Eh
Thermal correction to Gibbs Free Energy 0.155738 Eh
Sum of electronic and zero-point Energies -574.900572 Eh
Sum of electronic and thermal Energies -574.888944 Eh
Sum of electronic and thermal Enthalpies -574.888000 Eh
Sum of electronic and thermal Free Energies -574.938165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0982 4.7267 0.9598 4.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1051 -79.2611 -69.0435 0.6703 2.7727 2.5134

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