GENERAL INFO

Title: 000143321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14
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: -312.788996308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1935 0.2350 -0.1100 0.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2905 -50.3067 -51.8360 -0.6539 0.5208 -0.7249

JOB |

Energies

Energy Value Units
SCF Done: -312.788975634 Eh
Zero-point correction 0.198135 Eh
Thermal correction to Energy 0.206689 Eh
Thermal correction to Enthalpy 0.207633 Eh
Thermal correction to Gibbs Free Energy 0.165648 Eh
Sum of electronic and zero-point Energies -312.590841 Eh
Sum of electronic and thermal Energies -312.582287 Eh
Sum of electronic and thermal Enthalpies -312.581342 Eh
Sum of electronic and thermal Free Energies -312.623327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1877 -0.2398 -0.1095 0.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2678 -50.3704 -51.8323 -0.6704 -0.5394 0.7075

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