GENERAL INFO

Title: 000091936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58741
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: -506.853938555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1560 -0.3287 1.6740 1.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7260 -76.4807 -78.7026 -1.5817 -4.5034 2.9715

JOB |

Energies

Energy Value Units
SCF Done: -506.853946157 Eh
Zero-point correction 0.305144 Eh
Thermal correction to Energy 0.321381 Eh
Thermal correction to Enthalpy 0.322325 Eh
Thermal correction to Gibbs Free Energy 0.259558 Eh
Sum of electronic and zero-point Energies -506.548802 Eh
Sum of electronic and thermal Energies -506.532565 Eh
Sum of electronic and thermal Enthalpies -506.531621 Eh
Sum of electronic and thermal Free Energies -506.594388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1479 0.3118 1.6779 1.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5810 -76.4867 -78.9217 -1.5435 4.3730 -2.8754

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