GENERAL INFO

Title: 000088900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56169
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: -660.290166125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0147 -0.8366 -0.6566 2.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6786 -95.2785 -98.2766 -2.3492 -3.6287 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -660.290156421 Eh
Zero-point correction 0.355782 Eh
Thermal correction to Energy 0.371553 Eh
Thermal correction to Enthalpy 0.372498 Eh
Thermal correction to Gibbs Free Energy 0.314777 Eh
Sum of electronic and zero-point Energies -659.934375 Eh
Sum of electronic and thermal Energies -659.918603 Eh
Sum of electronic and thermal Enthalpies -659.917659 Eh
Sum of electronic and thermal Free Energies -659.975379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0303 -0.7840 -0.6739 2.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7135 -95.1532 -98.3200 -1.9212 -3.7097 0.0978

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