GENERAL INFO

Title: 000142809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76082
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: -312.740525423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1018 0.1862 -0.0617 0.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4169 -48.6478 -51.8402 3.8191 -0.1316 0.1822

JOB |

Energies

Energy Value Units
SCF Done: -312.740503631 Eh
Zero-point correction 0.194537 Eh
Thermal correction to Energy 0.205469 Eh
Thermal correction to Enthalpy 0.206414 Eh
Thermal correction to Gibbs Free Energy 0.156735 Eh
Sum of electronic and zero-point Energies -312.545967 Eh
Sum of electronic and thermal Energies -312.535034 Eh
Sum of electronic and thermal Enthalpies -312.534090 Eh
Sum of electronic and thermal Free Energies -312.583769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1083 -0.1849 -0.0534 0.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1717 -48.9047 -51.8211 3.7901 -0.0694 -0.3473

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