GENERAL INFO

Title: 000060979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -613.158954048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3406 -3.8167 -0.0004 4.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5892 -74.3421 -78.5716 -1.2181 -0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -613.158952656 Eh
Zero-point correction 0.199218 Eh
Thermal correction to Energy 0.212305 Eh
Thermal correction to Enthalpy 0.213249 Eh
Thermal correction to Gibbs Free Energy 0.158725 Eh
Sum of electronic and zero-point Energies -612.959735 Eh
Sum of electronic and thermal Energies -612.946648 Eh
Sum of electronic and thermal Enthalpies -612.945703 Eh
Sum of electronic and thermal Free Energies -613.000228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3658 -3.8076 -0.0004 4.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3825 -75.0619 -78.5715 -1.2607 -0.0007 -0.0001

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