GENERAL INFO

Title: 000118788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108530
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: -541.588696013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2993 0.8452 -0.0821 0.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9603 -78.6364 -72.5945 -0.9726 1.5491 -2.0374

JOB |

Energies

Energy Value Units
SCF Done: -541.588674005 Eh
Zero-point correction 0.259971 Eh
Thermal correction to Energy 0.274881 Eh
Thermal correction to Enthalpy 0.275825 Eh
Thermal correction to Gibbs Free Energy 0.214965 Eh
Sum of electronic and zero-point Energies -541.328703 Eh
Sum of electronic and thermal Energies -541.313793 Eh
Sum of electronic and thermal Enthalpies -541.312849 Eh
Sum of electronic and thermal Free Energies -541.373709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2960 0.8345 0.1628 0.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9137 -78.8852 -72.2182 0.5967 1.6730 1.3570

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