GENERAL INFO

Title: 000177104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16
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: -428.172999057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1124 0.4378 -0.0879 0.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8520 -64.8413 -70.9991 0.8555 -0.5911 2.8286

JOB |

Energies

Energy Value Units
SCF Done: -428.172996894 Eh
Zero-point correction 0.237244 Eh
Thermal correction to Energy 0.249199 Eh
Thermal correction to Enthalpy 0.250143 Eh
Thermal correction to Gibbs Free Energy 0.197768 Eh
Sum of electronic and zero-point Energies -427.935753 Eh
Sum of electronic and thermal Energies -427.923798 Eh
Sum of electronic and thermal Enthalpies -427.922854 Eh
Sum of electronic and thermal Free Energies -427.975229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1065 -0.4389 0.0901 0.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8366 -64.9263 -71.0285 -0.8436 0.4971 2.8418

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