GENERAL INFO

Title: 000259690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O2
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: -887.648538279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8734 0.2307 1.7961 2.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7778 -117.3722 -126.6218 16.2038 -8.2051 2.9522

JOB |

Energies

Energy Value Units
SCF Done: -887.648543263 Eh
Zero-point correction 0.384564 Eh
Thermal correction to Energy 0.402997 Eh
Thermal correction to Enthalpy 0.403941 Eh
Thermal correction to Gibbs Free Energy 0.339158 Eh
Sum of electronic and zero-point Energies -887.263979 Eh
Sum of electronic and thermal Energies -887.245547 Eh
Sum of electronic and thermal Enthalpies -887.244602 Eh
Sum of electronic and thermal Free Energies -887.309385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8701 -0.2550 -1.7945 2.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6640 -117.2537 -126.7176 -16.0710 8.2954 2.8284

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