GENERAL INFO

Title: 000016913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.691343768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8718 -1.3603 0.5998 1.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2044 -79.0967 -75.1826 0.5610 -2.4513 0.7576

JOB |

Energies

Energy Value Units
SCF Done: -505.691367018 Eh
Zero-point correction 0.286192 Eh
Thermal correction to Energy 0.299050 Eh
Thermal correction to Enthalpy 0.299995 Eh
Thermal correction to Gibbs Free Energy 0.249639 Eh
Sum of electronic and zero-point Energies -505.405175 Eh
Sum of electronic and thermal Energies -505.392317 Eh
Sum of electronic and thermal Enthalpies -505.391372 Eh
Sum of electronic and thermal Free Energies -505.441728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8917 1.3471 -0.6003 1.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1810 -79.0332 -75.2053 -0.4608 2.4236 0.7793

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