GENERAL INFO

Title: 000070701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -497.767414408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4322 -0.2759 2.0356 2.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7978 -63.0397 -64.0870 -1.0750 -5.6871 7.3584

JOB |

Energies

Energy Value Units
SCF Done: -497.767395428 Eh
Zero-point correction 0.156393 Eh
Thermal correction to Energy 0.168105 Eh
Thermal correction to Enthalpy 0.169049 Eh
Thermal correction to Gibbs Free Energy 0.115409 Eh
Sum of electronic and zero-point Energies -497.611002 Eh
Sum of electronic and thermal Energies -497.599291 Eh
Sum of electronic and thermal Enthalpies -497.598346 Eh
Sum of electronic and thermal Free Energies -497.651987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5889 -1.5133 1.2074 2.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4985 -68.1854 -57.6614 6.4152 -3.9429 -1.1322

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