GENERAL INFO

Title: 000061968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 1
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: -506.861747462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2075 -1.6807 -1.1204 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4546 -82.4480 -72.1027 8.6903 7.2029 -3.2222

JOB |

Energies

Energy Value Units
SCF Done: -506.861753370 Eh
Zero-point correction 0.305849 Eh
Thermal correction to Energy 0.322141 Eh
Thermal correction to Enthalpy 0.323085 Eh
Thermal correction to Gibbs Free Energy 0.259687 Eh
Sum of electronic and zero-point Energies -506.555904 Eh
Sum of electronic and thermal Energies -506.539612 Eh
Sum of electronic and thermal Enthalpies -506.538668 Eh
Sum of electronic and thermal Free Energies -506.602066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2033 -1.6628 -1.1510 2.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5953 -82.2658 -72.2885 8.6732 7.5111 -3.3966

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