GENERAL INFO

Title: 000252323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16
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: -314.000616215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0266 -0.0388 0.2497 0.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5441 -52.7345 -51.9946 0.2623 -0.0329 -0.0602

JOB |

Energies

Energy Value Units
SCF Done: -314.000526880 Eh
Zero-point correction 0.220641 Eh
Thermal correction to Energy 0.229984 Eh
Thermal correction to Enthalpy 0.230928 Eh
Thermal correction to Gibbs Free Energy 0.186485 Eh
Sum of electronic and zero-point Energies -313.779886 Eh
Sum of electronic and thermal Energies -313.770543 Eh
Sum of electronic and thermal Enthalpies -313.769599 Eh
Sum of electronic and thermal Free Energies -313.814042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0182 -0.0602 -0.2461 0.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5933 -52.6726 -51.9964 -0.1650 0.0063 0.1193

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