GENERAL INFO

Title: 000026058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26
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: -472.190344524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0876 0.0088 0.0446 0.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3299 -81.6390 -80.8239 -0.1142 -0.0270 0.0166

JOB |

Energies

Energy Value Units
SCF Done: -472.190317428 Eh
Zero-point correction 0.350762 Eh
Thermal correction to Energy 0.367246 Eh
Thermal correction to Enthalpy 0.368190 Eh
Thermal correction to Gibbs Free Energy 0.308614 Eh
Sum of electronic and zero-point Energies -471.839556 Eh
Sum of electronic and thermal Energies -471.823071 Eh
Sum of electronic and thermal Enthalpies -471.822127 Eh
Sum of electronic and thermal Free Energies -471.881703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0887 0.0097 0.0427 0.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3269 -81.6382 -80.8265 -0.1161 -0.0354 0.0287

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