GENERAL INFO

Title: 000175577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107075
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: -505.692385677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0105 -1.6739 0.9739 3.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2771 -76.5188 -74.1005 8.1173 -4.1954 0.3840

JOB |

Energies

Energy Value Units
SCF Done: -505.692387427 Eh
Zero-point correction 0.285579 Eh
Thermal correction to Energy 0.299329 Eh
Thermal correction to Enthalpy 0.300273 Eh
Thermal correction to Gibbs Free Energy 0.244518 Eh
Sum of electronic and zero-point Energies -505.406808 Eh
Sum of electronic and thermal Energies -505.393058 Eh
Sum of electronic and thermal Enthalpies -505.392114 Eh
Sum of electronic and thermal Free Energies -505.447869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9610 1.7049 1.0674 3.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1690 -76.8592 -74.2923 8.5291 4.8678 -0.7021

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