GENERAL INFO

Title: 000102604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -584.182256104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0672 1.0634 2.4534 2.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5614 -88.4982 -92.7888 -3.1596 -9.0039 -3.5071

JOB |

Energies

Energy Value Units
SCF Done: -584.182092609 Eh
Zero-point correction 0.337070 Eh
Thermal correction to Energy 0.355850 Eh
Thermal correction to Enthalpy 0.356794 Eh
Thermal correction to Gibbs Free Energy 0.286264 Eh
Sum of electronic and zero-point Energies -583.845022 Eh
Sum of electronic and thermal Energies -583.826243 Eh
Sum of electronic and thermal Enthalpies -583.825299 Eh
Sum of electronic and thermal Free Energies -583.895829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2091 0.9376 -2.4390 2.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7744 -88.8353 -93.2532 2.1408 -8.3210 4.2173

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