GENERAL INFO

Title: 000106726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86398
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: -735.409851691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3158 0.2591 0.2175 0.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5266 -98.4587 -105.9714 0.7670 2.1277 2.5159

JOB |

Energies

Energy Value Units
SCF Done: -735.409916535 Eh
Zero-point correction 0.360320 Eh
Thermal correction to Energy 0.377307 Eh
Thermal correction to Enthalpy 0.378251 Eh
Thermal correction to Gibbs Free Energy 0.314969 Eh
Sum of electronic and zero-point Energies -735.049597 Eh
Sum of electronic and thermal Energies -735.032610 Eh
Sum of electronic and thermal Enthalpies -735.031665 Eh
Sum of electronic and thermal Free Energies -735.094948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2986 0.1894 -0.2993 0.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4065 -100.6204 -104.0364 -0.2667 2.2384 -4.1408

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