GENERAL INFO

Title: 000139916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74097
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: -509.045505040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0530 0.0217 0.2817 0.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7897 -83.0341 -82.4637 1.9137 0.6948 0.2272

JOB |

Energies

Energy Value Units
SCF Done: -509.045485223 Eh
Zero-point correction 0.338669 Eh
Thermal correction to Energy 0.354009 Eh
Thermal correction to Enthalpy 0.354953 Eh
Thermal correction to Gibbs Free Energy 0.294346 Eh
Sum of electronic and zero-point Energies -508.706816 Eh
Sum of electronic and thermal Energies -508.691476 Eh
Sum of electronic and thermal Enthalpies -508.690532 Eh
Sum of electronic and thermal Free Energies -508.751139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0534 -0.0159 0.2821 0.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7731 -83.0469 -82.4663 1.9012 -0.7682 -0.2039

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