GENERAL INFO

Title: 000112654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87971
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: -506.897721732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4643 -0.8392 1.5872 1.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8040 -77.2412 -81.2305 0.9565 -3.9803 2.6631

JOB |

Energies

Energy Value Units
SCF Done: -506.897660346 Eh
Zero-point correction 0.309405 Eh
Thermal correction to Energy 0.323411 Eh
Thermal correction to Enthalpy 0.324355 Eh
Thermal correction to Gibbs Free Energy 0.268410 Eh
Sum of electronic and zero-point Energies -506.588256 Eh
Sum of electronic and thermal Energies -506.574250 Eh
Sum of electronic and thermal Enthalpies -506.573305 Eh
Sum of electronic and thermal Free Energies -506.629250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3728 -1.7166 0.5940 1.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2614 -81.3412 -76.7542 3.7208 -2.3274 2.0990

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