GENERAL INFO

Title: 000143868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77617
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: -506.894071909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2821 -0.2414 -1.1571 1.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1097 -75.6322 -79.3849 2.2727 -0.0410 0.1241

JOB |

Energies

Energy Value Units
SCF Done: -506.894058673 Eh
Zero-point correction 0.309275 Eh
Thermal correction to Energy 0.323026 Eh
Thermal correction to Enthalpy 0.323970 Eh
Thermal correction to Gibbs Free Energy 0.270271 Eh
Sum of electronic and zero-point Energies -506.584784 Eh
Sum of electronic and thermal Energies -506.571033 Eh
Sum of electronic and thermal Enthalpies -506.570089 Eh
Sum of electronic and thermal Free Energies -506.623788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3624 -0.9463 -0.5385 1.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2059 -77.7203 -77.2679 1.1860 -1.9845 -1.7873

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