GENERAL INFO

Title: 000249287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4
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: -691.889785590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0097 0.9870 0.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8111 -93.5922 -83.8378 0.8626 0.0255 -0.0919

JOB |

Energies

Energy Value Units
SCF Done: -691.889775725 Eh
Zero-point correction 0.267602 Eh
Thermal correction to Energy 0.284965 Eh
Thermal correction to Enthalpy 0.285910 Eh
Thermal correction to Gibbs Free Energy 0.219650 Eh
Sum of electronic and zero-point Energies -691.622174 Eh
Sum of electronic and thermal Energies -691.604810 Eh
Sum of electronic and thermal Enthalpies -691.603866 Eh
Sum of electronic and thermal Free Energies -691.670125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.9870 -0.0012 0.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7920 -83.9156 -93.6127 0.0009 0.3193 0.0075

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