GENERAL INFO

Title: 000112048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88231
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: -585.136344499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2022 -0.0944 0.1953 0.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6369 -92.2153 -94.9899 -0.5837 -0.3480 0.1614

JOB |

Energies

Energy Value Units
SCF Done: -585.136342470 Eh
Zero-point correction 0.348603 Eh
Thermal correction to Energy 0.365105 Eh
Thermal correction to Enthalpy 0.366049 Eh
Thermal correction to Gibbs Free Energy 0.305515 Eh
Sum of electronic and zero-point Energies -584.787740 Eh
Sum of electronic and thermal Energies -584.771238 Eh
Sum of electronic and thermal Enthalpies -584.770293 Eh
Sum of electronic and thermal Free Energies -584.830828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2006 -0.0981 0.1952 0.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6147 -92.2454 -94.9913 -0.5778 -0.3373 0.1407

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