GENERAL INFO

Title: 000146808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -661.497643069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6145 0.7125 0.7189 1.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2678 -100.4539 -101.6966 1.9412 0.8646 -0.9543

JOB |

Energies

Energy Value Units
SCF Done: -661.497649605 Eh
Zero-point correction 0.376260 Eh
Thermal correction to Energy 0.393690 Eh
Thermal correction to Enthalpy 0.394634 Eh
Thermal correction to Gibbs Free Energy 0.333223 Eh
Sum of electronic and zero-point Energies -661.121389 Eh
Sum of electronic and thermal Energies -661.103959 Eh
Sum of electronic and thermal Enthalpies -661.103015 Eh
Sum of electronic and thermal Free Energies -661.164426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6144 0.7165 0.7151 1.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4879 -100.5480 -101.6898 1.8038 0.8012 -1.0050

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