GENERAL INFO

Title: 000136569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69497
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: -312.751697794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1386 0.0418 0.3037 0.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6078 -51.0160 -50.9719 0.3217 0.6280 0.5804

JOB |

Energies

Energy Value Units
SCF Done: -312.751678406 Eh
Zero-point correction 0.194138 Eh
Thermal correction to Energy 0.204187 Eh
Thermal correction to Enthalpy 0.205131 Eh
Thermal correction to Gibbs Free Energy 0.159886 Eh
Sum of electronic and zero-point Energies -312.557541 Eh
Sum of electronic and thermal Energies -312.547491 Eh
Sum of electronic and thermal Enthalpies -312.546547 Eh
Sum of electronic and thermal Free Energies -312.591792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1505 -0.0725 0.2919 0.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5567 -50.8999 -51.1572 0.4130 -0.6074 -0.5530

Report data Creative Commons License
This HTML file Creative Commons License