GENERAL INFO

Title: 000181149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -508.992602964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6943 -0.1811 -0.0297 0.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3769 -83.1644 -83.5114 -0.7084 1.3090 -1.8363

JOB |

Energies

Energy Value Units
SCF Done: -508.992630558 Eh
Zero-point correction 0.333642 Eh
Thermal correction to Energy 0.351141 Eh
Thermal correction to Enthalpy 0.352085 Eh
Thermal correction to Gibbs Free Energy 0.285108 Eh
Sum of electronic and zero-point Energies -508.658988 Eh
Sum of electronic and thermal Energies -508.641490 Eh
Sum of electronic and thermal Enthalpies -508.640546 Eh
Sum of electronic and thermal Free Energies -508.707523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6933 0.1856 0.0190 0.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7021 -84.1509 -82.5306 -0.2526 -1.4616 1.6616

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