GENERAL INFO

Title: 000021072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24
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: -737.418655457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0182 0.0023 0.2601 0.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9530 -111.6637 -110.5725 -2.4856 -0.2095 0.1076

JOB |

Energies

Energy Value Units
SCF Done: -737.418679202 Eh
Zero-point correction 0.369268 Eh
Thermal correction to Energy 0.388964 Eh
Thermal correction to Enthalpy 0.389909 Eh
Thermal correction to Gibbs Free Energy 0.321319 Eh
Sum of electronic and zero-point Energies -737.049411 Eh
Sum of electronic and thermal Energies -737.029715 Eh
Sum of electronic and thermal Enthalpies -737.028771 Eh
Sum of electronic and thermal Free Energies -737.097361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0201 -0.2597 -0.0076 0.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7458 -110.5867 -111.8706 0.2726 -2.3137 -0.0372

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