GENERAL INFO

Title: 000011610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14
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: -274.721312203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5279 -0.0221 0.1547 0.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1397 -47.1258 -44.4987 -0.6859 0.2226 1.0395

JOB |

Energies

Energy Value Units
SCF Done: -274.721260857 Eh
Zero-point correction 0.190088 Eh
Thermal correction to Energy 0.199583 Eh
Thermal correction to Enthalpy 0.200528 Eh
Thermal correction to Gibbs Free Energy 0.155007 Eh
Sum of electronic and zero-point Energies -274.531172 Eh
Sum of electronic and thermal Energies -274.521677 Eh
Sum of electronic and thermal Enthalpies -274.520733 Eh
Sum of electronic and thermal Free Energies -274.566254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5287 0.0259 0.1516 0.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2496 -46.3106 -45.3190 -0.5836 0.4134 1.6060

Report data Creative Commons License
This HTML file Creative Commons License