GENERAL INFO

Title: 000111381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88505
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: -585.096469077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3532 0.0725 -0.3879 0.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4676 -95.3702 -95.0378 -1.8395 0.0176 0.6883

JOB |

Energies

Energy Value Units
SCF Done: -585.096538172 Eh
Zero-point correction 0.345692 Eh
Thermal correction to Energy 0.363020 Eh
Thermal correction to Enthalpy 0.363964 Eh
Thermal correction to Gibbs Free Energy 0.301787 Eh
Sum of electronic and zero-point Energies -584.750846 Eh
Sum of electronic and thermal Energies -584.733518 Eh
Sum of electronic and thermal Enthalpies -584.732574 Eh
Sum of electronic and thermal Free Energies -584.794751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3527 0.0925 -0.3843 0.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4960 -95.4464 -94.9429 -1.8601 -0.0777 0.6845

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