GENERAL INFO

Title: 000101835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82428
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: -584.183136882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0490 -2.9291 -0.8415 3.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0439 -95.6227 -86.4380 -11.7652 -5.6983 -2.1867

JOB |

Energies

Energy Value Units
SCF Done: -584.183205757 Eh
Zero-point correction 0.337593 Eh
Thermal correction to Energy 0.356101 Eh
Thermal correction to Enthalpy 0.357045 Eh
Thermal correction to Gibbs Free Energy 0.288190 Eh
Sum of electronic and zero-point Energies -583.845613 Eh
Sum of electronic and thermal Energies -583.827105 Eh
Sum of electronic and thermal Enthalpies -583.826161 Eh
Sum of electronic and thermal Free Energies -583.895016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0578 -2.8082 -1.1839 3.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1022 -94.8827 -87.0982 -11.2558 -7.1590 -3.1686

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