GENERAL INFO

Title: 000094249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61889
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: -430.572831349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0684 -0.0304 -0.0678 0.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0575 -71.1925 -69.5989 0.2249 0.3903 -0.3706

JOB |

Energies

Energy Value Units
SCF Done: -430.572805335 Eh
Zero-point correction 0.285313 Eh
Thermal correction to Energy 0.296157 Eh
Thermal correction to Enthalpy 0.297101 Eh
Thermal correction to Gibbs Free Energy 0.249771 Eh
Sum of electronic and zero-point Energies -430.287493 Eh
Sum of electronic and thermal Energies -430.276648 Eh
Sum of electronic and thermal Enthalpies -430.275704 Eh
Sum of electronic and thermal Free Energies -430.323034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0690 0.0302 -0.0673 0.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0618 -71.1929 -69.5907 0.2195 -0.3812 0.3553

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