GENERAL INFO

Title: 000011269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18
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: -315.192727858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0344 0.1094 0.0453 0.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8420 -54.7069 -54.2029 -0.1428 -0.1603 -0.0211

JOB |

Energies

Energy Value Units
SCF Done: -315.192737803 Eh
Zero-point correction 0.240713 Eh
Thermal correction to Energy 0.251847 Eh
Thermal correction to Enthalpy 0.252791 Eh
Thermal correction to Gibbs Free Energy 0.205183 Eh
Sum of electronic and zero-point Energies -314.952024 Eh
Sum of electronic and thermal Energies -314.940891 Eh
Sum of electronic and thermal Enthalpies -314.939946 Eh
Sum of electronic and thermal Free Energies -314.987555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0342 -0.1088 -0.0467 0.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8419 -54.7046 -54.2022 0.1405 0.1607 -0.0268

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