GENERAL INFO

Title: 000070343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47167
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: -613.150684218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2226 -0.1530 -3.2582 3.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8232 -69.3481 -86.1762 0.1688 3.6186 -0.8055

JOB |

Energies

Energy Value Units
SCF Done: -613.150691370 Eh
Zero-point correction 0.197807 Eh
Thermal correction to Energy 0.210637 Eh
Thermal correction to Enthalpy 0.211581 Eh
Thermal correction to Gibbs Free Energy 0.157600 Eh
Sum of electronic and zero-point Energies -612.952884 Eh
Sum of electronic and thermal Energies -612.940055 Eh
Sum of electronic and thermal Enthalpies -612.939110 Eh
Sum of electronic and thermal Free Energies -612.993092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1607 0.0255 3.2653 3.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6626 -69.3103 -86.6352 0.0261 2.8614 -0.1110

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