GENERAL INFO

Title: 000028225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14
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: -426.980949480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7500 -0.0982 -0.0371 0.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2514 -62.4799 -69.6848 -0.1601 -0.3194 -1.0521

JOB |

Energies

Energy Value Units
SCF Done: -426.980951692 Eh
Zero-point correction 0.216314 Eh
Thermal correction to Energy 0.226332 Eh
Thermal correction to Enthalpy 0.227276 Eh
Thermal correction to Gibbs Free Energy 0.181479 Eh
Sum of electronic and zero-point Energies -426.764638 Eh
Sum of electronic and thermal Energies -426.754619 Eh
Sum of electronic and thermal Enthalpies -426.753675 Eh
Sum of electronic and thermal Free Energies -426.799472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7503 -0.0975 -0.0331 0.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4511 -62.5049 -69.6589 -0.1598 -0.2926 -1.1426

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