GENERAL INFO

Title: 000070213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -691.921777779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0336 -1.2124 1.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8682 -92.9146 -85.2220 -2.5032 0.0202 0.2474

JOB |

Energies

Energy Value Units
SCF Done: -691.921776931 Eh
Zero-point correction 0.267475 Eh
Thermal correction to Energy 0.284856 Eh
Thermal correction to Enthalpy 0.285800 Eh
Thermal correction to Gibbs Free Energy 0.220108 Eh
Sum of electronic and zero-point Energies -691.654302 Eh
Sum of electronic and thermal Energies -691.636921 Eh
Sum of electronic and thermal Enthalpies -691.635977 Eh
Sum of electronic and thermal Free Energies -691.701668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -1.2128 -0.0056 1.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8944 -84.3980 -92.8965 -0.0062 2.6733 0.0098

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