GENERAL INFO

Title: 000033711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21678
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: -428.171135387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1705 -0.4127 0.0515 0.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0143 -64.1158 -71.9503 -0.6511 0.1159 -0.0501

JOB |

Energies

Energy Value Units
SCF Done: -428.171119165 Eh
Zero-point correction 0.235783 Eh
Thermal correction to Energy 0.247867 Eh
Thermal correction to Enthalpy 0.248811 Eh
Thermal correction to Gibbs Free Energy 0.195773 Eh
Sum of electronic and zero-point Energies -427.935336 Eh
Sum of electronic and thermal Energies -427.923252 Eh
Sum of electronic and thermal Enthalpies -427.922308 Eh
Sum of electronic and thermal Free Energies -427.975346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1586 -0.4173 0.0510 0.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0090 -64.2030 -71.9503 -0.6693 0.1255 -0.0370

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