GENERAL INFO

Title: 000074300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -617.942494801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4686 -3.3145 -0.0785 3.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5234 -88.6374 -79.5791 7.5830 0.2119 -0.2057

JOB |

Energies

Energy Value Units
SCF Done: -617.942499191 Eh
Zero-point correction 0.287619 Eh
Thermal correction to Energy 0.304285 Eh
Thermal correction to Enthalpy 0.305229 Eh
Thermal correction to Gibbs Free Energy 0.240242 Eh
Sum of electronic and zero-point Energies -617.654881 Eh
Sum of electronic and thermal Energies -617.638215 Eh
Sum of electronic and thermal Enthalpies -617.637270 Eh
Sum of electronic and thermal Free Energies -617.702257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4642 -3.3160 0.0042 3.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6400 -88.7403 -79.5745 -7.2503 0.0408 0.0002

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