GENERAL INFO

Title: 000147090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -736.630095449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1153 0.6567 1.5580 2.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2008 -101.1822 -108.0333 0.8591 -4.1200 -1.8299

JOB |

Energies

Energy Value Units
SCF Done: -736.630175540 Eh
Zero-point correction 0.379919 Eh
Thermal correction to Energy 0.398432 Eh
Thermal correction to Enthalpy 0.399376 Eh
Thermal correction to Gibbs Free Energy 0.335820 Eh
Sum of electronic and zero-point Energies -736.250257 Eh
Sum of electronic and thermal Energies -736.231743 Eh
Sum of electronic and thermal Enthalpies -736.230799 Eh
Sum of electronic and thermal Free Energies -736.294356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1032 0.5522 1.6057 2.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8939 -101.0922 -108.2523 1.3616 -4.0550 -1.3478

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