GENERAL INFO

Title: 000139990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22
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: -393.694719603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0958 -0.0325 -0.1203 0.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5961 -67.9218 -67.6777 0.3667 -0.2286 0.1403

JOB |

Energies

Energy Value Units
SCF Done: -393.694724891 Eh
Zero-point correction 0.296862 Eh
Thermal correction to Energy 0.310819 Eh
Thermal correction to Enthalpy 0.311763 Eh
Thermal correction to Gibbs Free Energy 0.256420 Eh
Sum of electronic and zero-point Energies -393.397863 Eh
Sum of electronic and thermal Energies -393.383906 Eh
Sum of electronic and thermal Enthalpies -393.382962 Eh
Sum of electronic and thermal Free Energies -393.438305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0966 -0.0291 -0.1205 0.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6072 -67.9113 -67.6716 0.3768 -0.2304 0.1316

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