GENERAL INFO

Title: 000075249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -430.482103838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1194 -0.3124 -0.0141 1.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1267 -70.7599 -70.4483 -0.3680 0.0014 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -430.482109758 Eh
Zero-point correction 0.278507 Eh
Thermal correction to Energy 0.293194 Eh
Thermal correction to Enthalpy 0.294138 Eh
Thermal correction to Gibbs Free Energy 0.235563 Eh
Sum of electronic and zero-point Energies -430.203603 Eh
Sum of electronic and thermal Energies -430.188916 Eh
Sum of electronic and thermal Enthalpies -430.187971 Eh
Sum of electronic and thermal Free Energies -430.246547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1188 0.3147 0.0018 1.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6977 -70.7651 -70.4488 0.2623 0.0080 0.0140

Report data Creative Commons License
This HTML file Creative Commons License