GENERAL INFO

Title: 000136535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18
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: -429.377908609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0392 0.0049 0.0705 0.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5602 -69.0023 -69.0789 0.0222 0.3467 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -429.377855475 Eh
Zero-point correction 0.265879 Eh
Thermal correction to Energy 0.274683 Eh
Thermal correction to Enthalpy 0.275627 Eh
Thermal correction to Gibbs Free Energy 0.233215 Eh
Sum of electronic and zero-point Energies -429.111977 Eh
Sum of electronic and thermal Energies -429.103173 Eh
Sum of electronic and thermal Enthalpies -429.102228 Eh
Sum of electronic and thermal Free Energies -429.144640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0403 -0.0700 0.0017 0.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5698 -69.0677 -69.0018 0.3370 -0.0092 -0.0011

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