GENERAL INFO

Title: 000028457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24
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: -432.947362421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0382 -0.1119 0.1246 0.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8666 -74.5364 -73.6403 0.0296 -0.3188 -0.7212

JOB |

Energies

Energy Value Units
SCF Done: -432.947371865 Eh
Zero-point correction 0.324580 Eh
Thermal correction to Energy 0.339913 Eh
Thermal correction to Enthalpy 0.340857 Eh
Thermal correction to Gibbs Free Energy 0.281404 Eh
Sum of electronic and zero-point Energies -432.622792 Eh
Sum of electronic and thermal Energies -432.607459 Eh
Sum of electronic and thermal Enthalpies -432.606515 Eh
Sum of electronic and thermal Free Energies -432.665968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0404 -0.1082 0.1271 0.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8634 -74.5622 -73.6037 0.0311 -0.3359 -0.7008

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