GENERAL INFO

Title: 000095571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60860
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: -660.555520285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9490 0.9591 -1.5266 2.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3426 -95.9812 -98.8535 3.8335 -5.4797 3.6835

JOB |

Energies

Energy Value Units
SCF Done: -660.555451431 Eh
Zero-point correction 0.366173 Eh
Thermal correction to Energy 0.385286 Eh
Thermal correction to Enthalpy 0.386230 Eh
Thermal correction to Gibbs Free Energy 0.316132 Eh
Sum of electronic and zero-point Energies -660.189279 Eh
Sum of electronic and thermal Energies -660.170165 Eh
Sum of electronic and thermal Enthalpies -660.169221 Eh
Sum of electronic and thermal Free Energies -660.239319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9456 0.8443 -1.5950 2.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3749 -95.4952 -99.3943 3.4716 -5.7665 3.4750

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