GENERAL INFO

Title: 000093280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59387
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: -393.692456291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -0.1132 0.0594 0.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2966 -67.6769 -67.4518 -0.0662 0.0284 0.0818

JOB |

Energies

Energy Value Units
SCF Done: -393.692453082 Eh
Zero-point correction 0.296684 Eh
Thermal correction to Energy 0.310510 Eh
Thermal correction to Enthalpy 0.311454 Eh
Thermal correction to Gibbs Free Energy 0.256765 Eh
Sum of electronic and zero-point Energies -393.395769 Eh
Sum of electronic and thermal Energies -393.381943 Eh
Sum of electronic and thermal Enthalpies -393.380999 Eh
Sum of electronic and thermal Free Energies -393.435688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.1128 0.0602 0.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2950 -67.6745 -67.4528 -0.0747 -0.0250 -0.0826

Report data Creative Commons License
This HTML file Creative Commons License