GENERAL INFO

Title: 000143686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77769
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: -508.994889995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1025 -0.0239 -0.1006 0.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1265 -83.4885 -82.8790 2.7887 -0.2111 0.0803

JOB |

Energies

Energy Value Units
SCF Done: -508.994887184 Eh
Zero-point correction 0.334687 Eh
Thermal correction to Energy 0.352466 Eh
Thermal correction to Enthalpy 0.353411 Eh
Thermal correction to Gibbs Free Energy 0.285862 Eh
Sum of electronic and zero-point Energies -508.660200 Eh
Sum of electronic and thermal Energies -508.642421 Eh
Sum of electronic and thermal Enthalpies -508.641477 Eh
Sum of electronic and thermal Free Energies -508.709025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1022 -0.0211 0.1015 0.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1454 -83.4995 -82.8775 -2.7939 -0.1269 -0.0526

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