GENERAL INFO

Title: 000141904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73007
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: -312.742349211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0680 -0.2467 -0.1636 0.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7741 -51.5227 -50.9152 1.2884 -0.6750 -0.4956

JOB |

Energies

Energy Value Units
SCF Done: -312.742363378 Eh
Zero-point correction 0.194521 Eh
Thermal correction to Energy 0.205155 Eh
Thermal correction to Enthalpy 0.206099 Eh
Thermal correction to Gibbs Free Energy 0.157423 Eh
Sum of electronic and zero-point Energies -312.547843 Eh
Sum of electronic and thermal Energies -312.537209 Eh
Sum of electronic and thermal Enthalpies -312.536265 Eh
Sum of electronic and thermal Free Energies -312.584941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0459 0.2682 -0.1353 0.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7147 -51.8533 -50.7339 0.8970 0.9865 0.4060

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