GENERAL INFO

Title: 000102965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 2
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: -541.615150913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9618 -2.4876 2.8750 5.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5123 -74.4580 -74.8755 -8.3019 9.5904 2.3540

JOB |

Energies

Energy Value Units
SCF Done: -541.615181506 Eh
Zero-point correction 0.261576 Eh
Thermal correction to Energy 0.275318 Eh
Thermal correction to Enthalpy 0.276263 Eh
Thermal correction to Gibbs Free Energy 0.220973 Eh
Sum of electronic and zero-point Energies -541.353606 Eh
Sum of electronic and thermal Energies -541.339863 Eh
Sum of electronic and thermal Enthalpies -541.338919 Eh
Sum of electronic and thermal Free Energies -541.394208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9439 2.4804 2.9058 5.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3331 -74.7576 -74.7741 -8.7405 -9.9461 -2.4966

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