GENERAL INFO

Title: 000136674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69406
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: -312.800016924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0520 -0.0261 0.0308 0.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3786 -51.0924 -50.6800 0.0927 0.3692 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -312.800011456 Eh
Zero-point correction 0.201234 Eh
Thermal correction to Energy 0.208416 Eh
Thermal correction to Enthalpy 0.209360 Eh
Thermal correction to Gibbs Free Energy 0.170342 Eh
Sum of electronic and zero-point Energies -312.598777 Eh
Sum of electronic and thermal Energies -312.591596 Eh
Sum of electronic and thermal Enthalpies -312.590652 Eh
Sum of electronic and thermal Free Energies -312.629669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0525 -0.0260 -0.0302 0.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3856 -51.0928 -50.6697 -0.0960 0.3578 0.0143

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