GENERAL INFO

Title: 000094132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -582.959674268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8482 2.5115 1.7858 5.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4626 -88.0283 -89.0739 -13.5675 -9.2172 0.9079

JOB |

Energies

Energy Value Units
SCF Done: -582.959637543 Eh
Zero-point correction 0.314933 Eh
Thermal correction to Energy 0.331981 Eh
Thermal correction to Enthalpy 0.332926 Eh
Thermal correction to Gibbs Free Energy 0.268670 Eh
Sum of electronic and zero-point Energies -582.644704 Eh
Sum of electronic and thermal Energies -582.627656 Eh
Sum of electronic and thermal Enthalpies -582.626712 Eh
Sum of electronic and thermal Free Energies -582.690967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9327 2.7339 1.0978 5.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2186 -87.4150 -88.7883 -14.8654 -5.3736 1.4351

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