GENERAL INFO

Title: 000196435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117922
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: -661.499310783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1352 -0.9908 -0.7338 2.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1593 -99.4184 -98.6816 -4.3351 -3.1903 0.6518

JOB |

Energies

Energy Value Units
SCF Done: -661.499277943 Eh
Zero-point correction 0.380122 Eh
Thermal correction to Energy 0.395935 Eh
Thermal correction to Enthalpy 0.396879 Eh
Thermal correction to Gibbs Free Energy 0.338961 Eh
Sum of electronic and zero-point Energies -661.119156 Eh
Sum of electronic and thermal Energies -661.103343 Eh
Sum of electronic and thermal Enthalpies -661.102399 Eh
Sum of electronic and thermal Free Energies -661.160317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1141 1.0049 -0.7741 2.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1331 -99.5877 -98.6786 -4.4855 3.4129 -0.5590

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