GENERAL INFO

Title: 000142319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76482
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: -426.924883232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5925 -0.0471 -0.4595 1.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1813 -65.1083 -67.7383 0.1901 -1.8044 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -426.924879168 Eh
Zero-point correction 0.217671 Eh
Thermal correction to Energy 0.226682 Eh
Thermal correction to Enthalpy 0.227626 Eh
Thermal correction to Gibbs Free Energy 0.184441 Eh
Sum of electronic and zero-point Energies -426.707208 Eh
Sum of electronic and thermal Energies -426.698197 Eh
Sum of electronic and thermal Enthalpies -426.697253 Eh
Sum of electronic and thermal Free Energies -426.740438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5972 -0.0524 -0.4421 1.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5350 -65.1064 -67.7033 0.2043 -1.9063 0.0002

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