GENERAL INFO

Title: 000111402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -660.315176287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9531 1.4208 -2.4317 3.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3829 -100.3372 -102.5122 5.8417 -7.4234 4.5581

JOB |

Energies

Energy Value Units
SCF Done: -660.315236334 Eh
Zero-point correction 0.355930 Eh
Thermal correction to Energy 0.371638 Eh
Thermal correction to Enthalpy 0.372583 Eh
Thermal correction to Gibbs Free Energy 0.315088 Eh
Sum of electronic and zero-point Energies -659.959306 Eh
Sum of electronic and thermal Energies -659.943598 Eh
Sum of electronic and thermal Enthalpies -659.942654 Eh
Sum of electronic and thermal Free Energies -660.000149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8109 1.5133 2.4844 3.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4259 -101.0415 -102.9272 -5.8793 -7.2415 -5.1781

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