GENERAL INFO

Title: 000062592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -582.055076808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0990 1.6573 0.0103 1.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1697 -88.1568 -80.0302 -7.2273 -0.0454 -0.0154

JOB |

Energies

Energy Value Units
SCF Done: -582.055079506 Eh
Zero-point correction 0.310599 Eh
Thermal correction to Energy 0.327007 Eh
Thermal correction to Enthalpy 0.327951 Eh
Thermal correction to Gibbs Free Energy 0.264270 Eh
Sum of electronic and zero-point Energies -581.744480 Eh
Sum of electronic and thermal Energies -581.728072 Eh
Sum of electronic and thermal Enthalpies -581.727128 Eh
Sum of electronic and thermal Free Energies -581.790810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0873 -1.6650 0.0087 1.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1912 -88.3097 -80.0303 -7.2744 0.0308 0.0068

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