GENERAL INFO

Title: 000043552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16
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: -313.974237852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0878 0.0949 0.0167 0.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2208 -53.6019 -51.4411 -0.0853 -0.2015 -0.1022

JOB |

Energies

Energy Value Units
SCF Done: -313.974215278 Eh
Zero-point correction 0.219500 Eh
Thermal correction to Energy 0.229339 Eh
Thermal correction to Enthalpy 0.230283 Eh
Thermal correction to Gibbs Free Energy 0.184599 Eh
Sum of electronic and zero-point Energies -313.754715 Eh
Sum of electronic and thermal Energies -313.744876 Eh
Sum of electronic and thermal Enthalpies -313.743932 Eh
Sum of electronic and thermal Free Energies -313.789616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0846 -0.0969 0.0208 0.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2049 -53.6078 -51.4574 -0.0688 0.2391 0.1627

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