GENERAL INFO

Title: 000136890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -312.742330931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1078 -0.2502 0.0001 0.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2168 -50.2373 -51.0346 0.3309 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -312.742334069 Eh
Zero-point correction 0.193383 Eh
Thermal correction to Energy 0.203906 Eh
Thermal correction to Enthalpy 0.204850 Eh
Thermal correction to Gibbs Free Energy 0.158596 Eh
Sum of electronic and zero-point Energies -312.548951 Eh
Sum of electronic and thermal Energies -312.538428 Eh
Sum of electronic and thermal Enthalpies -312.537484 Eh
Sum of electronic and thermal Free Energies -312.583738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1063 0.2508 0.0000 0.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2232 -50.2549 -51.0346 0.3296 0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License