GENERAL INFO

Title: 000014069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20
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: -354.445296742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0016 -0.1915 0.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3122 -61.2064 -60.9728 -0.0734 -0.0008 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -354.445293167 Eh
Zero-point correction 0.268859 Eh
Thermal correction to Energy 0.281390 Eh
Thermal correction to Enthalpy 0.282334 Eh
Thermal correction to Gibbs Free Energy 0.229740 Eh
Sum of electronic and zero-point Energies -354.176435 Eh
Sum of electronic and thermal Energies -354.163903 Eh
Sum of electronic and thermal Enthalpies -354.162959 Eh
Sum of electronic and thermal Free Energies -354.215554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.1915 0.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3111 -61.2075 -60.9552 0.0665 -0.0006 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License