GENERAL INFO

Title: 000088038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56759
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: -393.691830601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0919 0.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9686 -67.1347 -67.8471 0.2360 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -393.691843279 Eh
Zero-point correction 0.296773 Eh
Thermal correction to Energy 0.310749 Eh
Thermal correction to Enthalpy 0.311694 Eh
Thermal correction to Gibbs Free Energy 0.256642 Eh
Sum of electronic and zero-point Energies -393.395070 Eh
Sum of electronic and thermal Energies -393.381094 Eh
Sum of electronic and thermal Enthalpies -393.380150 Eh
Sum of electronic and thermal Free Energies -393.435201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0921 0.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9446 -67.1579 -67.8480 0.2742 0.0000 0.0000

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