GENERAL INFO

Title: 000197183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -735.466523781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0637 1.8335 -0.1157 1.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4211 -101.5040 -108.0991 -7.5179 -1.5712 -1.7274

JOB |

Energies

Energy Value Units
SCF Done: -735.466527708 Eh
Zero-point correction 0.355753 Eh
Thermal correction to Energy 0.374923 Eh
Thermal correction to Enthalpy 0.375868 Eh
Thermal correction to Gibbs Free Energy 0.306567 Eh
Sum of electronic and zero-point Energies -735.110774 Eh
Sum of electronic and thermal Energies -735.091604 Eh
Sum of electronic and thermal Enthalpies -735.090660 Eh
Sum of electronic and thermal Free Energies -735.159961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0809 1.2776 -1.3193 1.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2575 -103.5758 -106.2541 3.8060 -6.7968 -3.4310

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