GENERAL INFO

Title: 000061185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45009
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: -660.557032207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8345 -1.6970 0.0167 1.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9947 -102.3488 -92.8061 0.1523 0.0045 0.1076

JOB |

Energies

Energy Value Units
SCF Done: -660.557028532 Eh
Zero-point correction 0.366403 Eh
Thermal correction to Energy 0.386517 Eh
Thermal correction to Enthalpy 0.387461 Eh
Thermal correction to Gibbs Free Energy 0.313446 Eh
Sum of electronic and zero-point Energies -660.190625 Eh
Sum of electronic and thermal Energies -660.170511 Eh
Sum of electronic and thermal Enthalpies -660.169567 Eh
Sum of electronic and thermal Free Energies -660.243582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8316 -1.6985 -0.0013 1.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9815 -102.4074 -92.8049 0.1812 0.0001 -0.0025

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