GENERAL INFO

Title: 000137855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70676
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: -393.695214726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0527 0.0778 0.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1337 -67.6161 -67.2573 -0.0007 -0.0038 0.7482

JOB |

Energies

Energy Value Units
SCF Done: -393.695233130 Eh
Zero-point correction 0.297277 Eh
Thermal correction to Energy 0.311252 Eh
Thermal correction to Enthalpy 0.312196 Eh
Thermal correction to Gibbs Free Energy 0.256061 Eh
Sum of electronic and zero-point Energies -393.397956 Eh
Sum of electronic and thermal Energies -393.383981 Eh
Sum of electronic and thermal Enthalpies -393.383037 Eh
Sum of electronic and thermal Free Energies -393.439172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0516 0.0786 0.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1337 -67.6351 -67.2332 0.0015 0.0009 -0.7454

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