GENERAL INFO

Title: 000177445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105065
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: -585.114909824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7435 -0.2864 0.1108 0.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0698 -93.4006 -93.1290 2.2042 0.9033 0.3294

JOB |

Energies

Energy Value Units
SCF Done: -585.114914362 Eh
Zero-point correction 0.350208 Eh
Thermal correction to Energy 0.365732 Eh
Thermal correction to Enthalpy 0.366677 Eh
Thermal correction to Gibbs Free Energy 0.308725 Eh
Sum of electronic and zero-point Energies -584.764706 Eh
Sum of electronic and thermal Energies -584.749182 Eh
Sum of electronic and thermal Enthalpies -584.748238 Eh
Sum of electronic and thermal Free Energies -584.806189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7464 0.2719 -0.1259 0.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2445 -93.3354 -93.0914 -2.1835 -0.8445 0.3869

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