GENERAL INFO

Title: 000083577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55311
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: -616.748034824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8423 0.4645 2.1073 2.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0383 -85.3499 -84.0508 1.1816 8.8373 -8.1406

JOB |

Energies

Energy Value Units
SCF Done: -616.747978197 Eh
Zero-point correction 0.263486 Eh
Thermal correction to Energy 0.279942 Eh
Thermal correction to Enthalpy 0.280887 Eh
Thermal correction to Gibbs Free Energy 0.215804 Eh
Sum of electronic and zero-point Energies -616.484492 Eh
Sum of electronic and thermal Energies -616.468036 Eh
Sum of electronic and thermal Enthalpies -616.467092 Eh
Sum of electronic and thermal Free Energies -616.532174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9100 -1.5266 1.4396 2.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1089 -90.7163 -77.7254 7.3808 -6.7255 0.8389

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