GENERAL INFO

Title: 000281668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4
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: -651.438483408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5841 -0.6816 -4.5150 4.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7456 -83.4446 -77.1603 -1.2416 -8.6986 0.6156

JOB |

Energies

Energy Value Units
SCF Done: -651.438461568 Eh
Zero-point correction 0.215541 Eh
Thermal correction to Energy 0.231646 Eh
Thermal correction to Enthalpy 0.232591 Eh
Thermal correction to Gibbs Free Energy 0.169079 Eh
Sum of electronic and zero-point Energies -651.222920 Eh
Sum of electronic and thermal Energies -651.206815 Eh
Sum of electronic and thermal Enthalpies -651.205871 Eh
Sum of electronic and thermal Free Energies -651.269383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4768 0.8896 4.4915 4.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4861 -82.9487 -78.9115 2.9534 8.4250 1.5521

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