GENERAL INFO

Title: 000117952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -651.443082434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4526 -1.1849 -1.2282 1.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7862 -73.9559 -81.2910 0.0392 1.9987 4.6815

JOB |

Energies

Energy Value Units
SCF Done: -651.443055387 Eh
Zero-point correction 0.217595 Eh
Thermal correction to Energy 0.231913 Eh
Thermal correction to Enthalpy 0.232857 Eh
Thermal correction to Gibbs Free Energy 0.174215 Eh
Sum of electronic and zero-point Energies -651.225460 Eh
Sum of electronic and thermal Energies -651.211143 Eh
Sum of electronic and thermal Enthalpies -651.210198 Eh
Sum of electronic and thermal Free Energies -651.268840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4270 -1.4577 -0.9005 1.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9789 -72.2832 -82.9356 0.4897 2.4246 2.3999

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