GENERAL INFO

Title: 000017046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11993
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: -691.738655751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -0.0262 -0.8642 0.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5362 -82.6001 -79.0598 -12.1593 0.4670 0.1355

JOB |

Energies

Energy Value Units
SCF Done: -691.738658302 Eh
Zero-point correction 0.268123 Eh
Thermal correction to Energy 0.284780 Eh
Thermal correction to Enthalpy 0.285725 Eh
Thermal correction to Gibbs Free Energy 0.219793 Eh
Sum of electronic and zero-point Energies -691.470535 Eh
Sum of electronic and thermal Energies -691.453878 Eh
Sum of electronic and thermal Enthalpies -691.452934 Eh
Sum of electronic and thermal Free Energies -691.518866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0053 0.8646 0.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4059 -82.7346 -78.9887 12.4041 -0.1759 0.0520

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