GENERAL INFO

Title: 000288700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18
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: -429.338103628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3695 0.3256 0.0590 0.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1860 -66.6740 -71.8427 -0.8083 -0.3620 0.6561

JOB |

Energies

Energy Value Units
SCF Done: -429.338115974 Eh
Zero-point correction 0.257223 Eh
Thermal correction to Energy 0.269956 Eh
Thermal correction to Enthalpy 0.270900 Eh
Thermal correction to Gibbs Free Energy 0.219445 Eh
Sum of electronic and zero-point Energies -429.080893 Eh
Sum of electronic and thermal Energies -429.068160 Eh
Sum of electronic and thermal Enthalpies -429.067215 Eh
Sum of electronic and thermal Free Energies -429.118671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3507 0.3480 0.0415 0.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2986 -66.4928 -71.9000 -0.8514 -0.3915 0.2809

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