GENERAL INFO

Title: 000142982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75960
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: -393.691005630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 0.0156 -0.0968 0.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0593 -67.8351 -67.4969 -0.1792 0.0399 -0.1332

JOB |

Energies

Energy Value Units
SCF Done: -393.690980830 Eh
Zero-point correction 0.296397 Eh
Thermal correction to Energy 0.310051 Eh
Thermal correction to Enthalpy 0.310995 Eh
Thermal correction to Gibbs Free Energy 0.257725 Eh
Sum of electronic and zero-point Energies -393.394584 Eh
Sum of electronic and thermal Energies -393.380930 Eh
Sum of electronic and thermal Enthalpies -393.379986 Eh
Sum of electronic and thermal Free Energies -393.433256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 -0.0192 -0.0961 0.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0679 -67.8163 -67.5039 -0.1728 -0.0167 0.1533

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