GENERAL INFO

Title: 000170754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -660.562431700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3310 0.2678 1.4372 1.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2280 -89.0307 -101.6476 -0.0947 -5.2044 0.1382

JOB |

Energies

Energy Value Units
SCF Done: -660.562421171 Eh
Zero-point correction 0.366909 Eh
Thermal correction to Energy 0.386550 Eh
Thermal correction to Enthalpy 0.387495 Eh
Thermal correction to Gibbs Free Energy 0.315778 Eh
Sum of electronic and zero-point Energies -660.195512 Eh
Sum of electronic and thermal Energies -660.175871 Eh
Sum of electronic and thermal Enthalpies -660.174927 Eh
Sum of electronic and thermal Free Energies -660.246643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3312 -0.1084 -1.4580 1.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2912 -89.2136 -101.4712 -0.4252 5.3100 1.4879

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