GENERAL INFO

Title: 000188603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -498.971613657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4544 1.0656 -1.7247 2.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4365 -56.7612 -65.4585 1.9015 4.6517 0.8408

JOB |

Energies

Energy Value Units
SCF Done: -498.971566863 Eh
Zero-point correction 0.179984 Eh
Thermal correction to Energy 0.191313 Eh
Thermal correction to Enthalpy 0.192258 Eh
Thermal correction to Gibbs Free Energy 0.142371 Eh
Sum of electronic and zero-point Energies -498.791583 Eh
Sum of electronic and thermal Energies -498.780253 Eh
Sum of electronic and thermal Enthalpies -498.779309 Eh
Sum of electronic and thermal Free Energies -498.829196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8647 -1.8559 -0.3542 2.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9348 -59.9991 -59.2539 -1.2572 -4.8592 -3.2940

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