GENERAL INFO

Title: 000094354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61819
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: -660.236334786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8555 -1.9919 0.4169 2.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5631 -103.2310 -96.3253 -8.1288 -0.2479 1.7627

JOB |

Energies

Energy Value Units
SCF Done: -660.236329902 Eh
Zero-point correction 0.352623 Eh
Thermal correction to Energy 0.370001 Eh
Thermal correction to Enthalpy 0.370945 Eh
Thermal correction to Gibbs Free Energy 0.308994 Eh
Sum of electronic and zero-point Energies -659.883707 Eh
Sum of electronic and thermal Energies -659.866329 Eh
Sum of electronic and thermal Enthalpies -659.865385 Eh
Sum of electronic and thermal Free Energies -659.927336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9575 1.8846 0.4435 2.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3389 -102.3601 -96.4730 -8.1790 -0.0242 -1.8639

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