GENERAL INFO

Title: 000241312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.037809480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9079 -0.7673 0.0869 1.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3468 -80.4563 -85.8787 -4.2102 0.0881 -2.9612

JOB |

Energies

Energy Value Units
SCF Done: -582.037795007 Eh
Zero-point correction 0.310788 Eh
Thermal correction to Energy 0.326907 Eh
Thermal correction to Enthalpy 0.327851 Eh
Thermal correction to Gibbs Free Energy 0.267078 Eh
Sum of electronic and zero-point Energies -581.727007 Eh
Sum of electronic and thermal Energies -581.710888 Eh
Sum of electronic and thermal Enthalpies -581.709944 Eh
Sum of electronic and thermal Free Energies -581.770717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8580 0.8132 -0.1512 1.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9010 -78.8904 -86.9183 -4.2971 1.5111 0.9208

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