GENERAL INFO

Title: 000089731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -736.418870143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6999 0.6170 -0.3618 1.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0782 -103.5153 -112.7525 4.5958 -3.1108 -2.8740

JOB |

Energies

Energy Value Units
SCF Done: -736.418701028 Eh
Zero-point correction 0.365306 Eh
Thermal correction to Energy 0.383341 Eh
Thermal correction to Enthalpy 0.384285 Eh
Thermal correction to Gibbs Free Energy 0.320806 Eh
Sum of electronic and zero-point Energies -736.053395 Eh
Sum of electronic and thermal Energies -736.035360 Eh
Sum of electronic and thermal Enthalpies -736.034416 Eh
Sum of electronic and thermal Free Energies -736.097895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6923 0.6651 0.3068 1.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9665 -102.9047 -113.2579 -4.9903 -2.6370 1.7864

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