GENERAL INFO

Title: 000106995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86238
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: -660.307174527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9922 -0.0123 -1.6833 3.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5664 -96.0887 -99.7592 -1.7304 -6.6370 -1.0416

JOB |

Energies

Energy Value Units
SCF Done: -660.307245789 Eh
Zero-point correction 0.355451 Eh
Thermal correction to Energy 0.371259 Eh
Thermal correction to Enthalpy 0.372203 Eh
Thermal correction to Gibbs Free Energy 0.314828 Eh
Sum of electronic and zero-point Energies -659.951794 Eh
Sum of electronic and thermal Energies -659.935987 Eh
Sum of electronic and thermal Enthalpies -659.935043 Eh
Sum of electronic and thermal Free Energies -659.992418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9811 -0.1592 1.6964 3.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4570 -96.2985 -99.8455 2.5241 -6.7034 1.3843

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