GENERAL INFO

Title: 000103723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83528
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: -736.643552137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0292 -1.1117 -0.5990 3.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7989 -100.5191 -108.5960 3.8100 -2.8798 0.6452

JOB |

Energies

Energy Value Units
SCF Done: -736.643480739 Eh
Zero-point correction 0.376036 Eh
Thermal correction to Energy 0.397323 Eh
Thermal correction to Enthalpy 0.398267 Eh
Thermal correction to Gibbs Free Energy 0.322729 Eh
Sum of electronic and zero-point Energies -736.267445 Eh
Sum of electronic and thermal Energies -736.246157 Eh
Sum of electronic and thermal Enthalpies -736.245213 Eh
Sum of electronic and thermal Free Energies -736.320751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9971 1.1615 -0.6624 3.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4521 -100.3787 -108.5854 3.4403 2.9000 -0.9150

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