GENERAL INFO

Title: 000139988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74049
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: -393.695181882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0986 -0.0121 0.1554 0.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7655 -67.6563 -67.4231 0.5153 -0.3835 0.2034

JOB |

Energies

Energy Value Units
SCF Done: -393.695189200 Eh
Zero-point correction 0.296881 Eh
Thermal correction to Energy 0.310784 Eh
Thermal correction to Enthalpy 0.311728 Eh
Thermal correction to Gibbs Free Energy 0.256041 Eh
Sum of electronic and zero-point Energies -393.398309 Eh
Sum of electronic and thermal Energies -393.384405 Eh
Sum of electronic and thermal Enthalpies -393.383461 Eh
Sum of electronic and thermal Free Energies -393.439148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0963 -0.0121 -0.1569 0.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7724 -67.6585 -67.4019 -0.5175 -0.3823 -0.1976

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