GENERAL INFO

Title: 000107152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -585.133932967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3363 0.4439 0.4900 0.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5091 -93.5619 -93.5584 -0.2994 2.2859 -0.1693

JOB |

Energies

Energy Value Units
SCF Done: -585.133944951 Eh
Zero-point correction 0.349779 Eh
Thermal correction to Energy 0.365990 Eh
Thermal correction to Enthalpy 0.366934 Eh
Thermal correction to Gibbs Free Energy 0.306709 Eh
Sum of electronic and zero-point Energies -584.784166 Eh
Sum of electronic and thermal Energies -584.767955 Eh
Sum of electronic and thermal Enthalpies -584.767011 Eh
Sum of electronic and thermal Free Energies -584.827236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3321 0.4400 0.4963 0.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4606 -93.5673 -93.6508 -0.3156 2.3078 -0.1833

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