GENERAL INFO

Title: 000101583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82577
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: -506.864020937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7664 0.6008 -1.1876 2.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3611 -76.6117 -75.0022 -7.0304 9.8114 -0.7951

JOB |

Energies

Energy Value Units
SCF Done: -506.864037274 Eh
Zero-point correction 0.305582 Eh
Thermal correction to Energy 0.321953 Eh
Thermal correction to Enthalpy 0.322897 Eh
Thermal correction to Gibbs Free Energy 0.258830 Eh
Sum of electronic and zero-point Energies -506.558455 Eh
Sum of electronic and thermal Energies -506.542084 Eh
Sum of electronic and thermal Enthalpies -506.541140 Eh
Sum of electronic and thermal Free Energies -506.605208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7587 0.4276 1.2712 2.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8542 -76.8537 -74.9163 5.5561 10.7273 0.4577

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