GENERAL INFO

Title: 000069505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 4
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: -650.184159563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5459 -0.8451 1.8040 2.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5281 -67.6121 -78.7977 3.4211 3.4413 -3.9542

JOB |

Energies

Energy Value Units
SCF Done: -650.184175260 Eh
Zero-point correction 0.195736 Eh
Thermal correction to Energy 0.209768 Eh
Thermal correction to Enthalpy 0.210712 Eh
Thermal correction to Gibbs Free Energy 0.155393 Eh
Sum of electronic and zero-point Energies -649.988439 Eh
Sum of electronic and thermal Energies -649.974407 Eh
Sum of electronic and thermal Enthalpies -649.973463 Eh
Sum of electronic and thermal Free Energies -650.028782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0949 1.0925 1.7508 2.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3973 -64.7986 -80.1438 2.8561 -3.9968 1.7537

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