GENERAL INFO

Title: 000085609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -576.231653231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0364 0.4367 2.3532 3.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5388 -67.5472 -71.6488 -8.3751 -0.9581 -2.0108

JOB |

Energies

Energy Value Units
SCF Done: -576.231650731 Eh
Zero-point correction 0.211949 Eh
Thermal correction to Energy 0.226285 Eh
Thermal correction to Enthalpy 0.227229 Eh
Thermal correction to Gibbs Free Energy 0.167951 Eh
Sum of electronic and zero-point Energies -576.019701 Eh
Sum of electronic and thermal Energies -576.005365 Eh
Sum of electronic and thermal Enthalpies -576.004421 Eh
Sum of electronic and thermal Free Energies -576.063699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0139 0.6445 2.3247 3.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4589 -68.1756 -71.3524 -8.4692 -0.4213 -2.3564

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