GENERAL INFO

Title: 000067335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 O 2
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: -583.225758635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.3537 0.0009 0.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1526 -80.4687 -85.0182 0.0050 4.3856 -0.0101

JOB |

Energies

Energy Value Units
SCF Done: -583.225758458 Eh
Zero-point correction 0.331715 Eh
Thermal correction to Energy 0.349644 Eh
Thermal correction to Enthalpy 0.350589 Eh
Thermal correction to Gibbs Free Energy 0.284120 Eh
Sum of electronic and zero-point Energies -582.894044 Eh
Sum of electronic and thermal Energies -582.876114 Eh
Sum of electronic and thermal Enthalpies -582.875170 Eh
Sum of electronic and thermal Free Energies -582.941639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.3536 0.0003 0.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9365 -80.4647 -85.2346 -0.0018 4.2840 0.0008

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