GENERAL INFO

Title: 000124543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 3
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: -616.755311674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0871 -2.0876 -0.1285 2.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0108 -77.9544 -83.1248 -1.6591 5.4974 0.4003

JOB |

Energies

Energy Value Units
SCF Done: -616.755308083 Eh
Zero-point correction 0.265252 Eh
Thermal correction to Energy 0.279674 Eh
Thermal correction to Enthalpy 0.280618 Eh
Thermal correction to Gibbs Free Energy 0.225917 Eh
Sum of electronic and zero-point Energies -616.490056 Eh
Sum of electronic and thermal Energies -616.475634 Eh
Sum of electronic and thermal Enthalpies -616.474690 Eh
Sum of electronic and thermal Free Energies -616.529391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0125 2.1198 -0.1918 2.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9222 -78.4502 -83.0939 -1.9906 -5.4353 -0.7849

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