GENERAL INFO

Title: 000110754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88871
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: -660.242430460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1895 -1.1131 0.3700 2.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9905 -97.6489 -98.8756 -4.9292 0.5415 0.9554

JOB |

Energies

Energy Value Units
SCF Done: -660.242406766 Eh
Zero-point correction 0.352147 Eh
Thermal correction to Energy 0.369383 Eh
Thermal correction to Enthalpy 0.370327 Eh
Thermal correction to Gibbs Free Energy 0.309149 Eh
Sum of electronic and zero-point Energies -659.890260 Eh
Sum of electronic and thermal Energies -659.873024 Eh
Sum of electronic and thermal Enthalpies -659.872080 Eh
Sum of electronic and thermal Free Energies -659.933258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3955 0.5221 -0.3991 2.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1632 -95.6833 -98.9164 2.5574 -0.8628 0.6969

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