GENERAL INFO

Title: 000011255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7362
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: -315.192506013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 -0.0546 -0.0306 0.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7040 -54.7448 -54.3580 -0.0058 0.0990 -0.0571

JOB |

Energies

Energy Value Units
SCF Done: -315.192502749 Eh
Zero-point correction 0.240168 Eh
Thermal correction to Energy 0.251302 Eh
Thermal correction to Enthalpy 0.252246 Eh
Thermal correction to Gibbs Free Energy 0.204980 Eh
Sum of electronic and zero-point Energies -314.952335 Eh
Sum of electronic and thermal Energies -314.941201 Eh
Sum of electronic and thermal Enthalpies -314.940256 Eh
Sum of electronic and thermal Free Energies -314.987523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 -0.0549 -0.0307 0.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7053 -54.7434 -54.3553 -0.0040 0.0982 -0.0532

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