GENERAL INFO

Title: 000143572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77847
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: -426.752717605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0651 0.0121 0.0246 0.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6059 -67.1020 -63.8934 -0.5623 -0.1838 -1.1121

JOB |

Energies

Energy Value Units
SCF Done: -426.752755289 Eh
Zero-point correction 0.210567 Eh
Thermal correction to Energy 0.221247 Eh
Thermal correction to Enthalpy 0.222191 Eh
Thermal correction to Gibbs Free Energy 0.175063 Eh
Sum of electronic and zero-point Energies -426.542188 Eh
Sum of electronic and thermal Energies -426.531509 Eh
Sum of electronic and thermal Enthalpies -426.530565 Eh
Sum of electronic and thermal Free Energies -426.577693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0640 -0.0166 0.0242 0.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5254 -67.1574 -63.9045 -0.3838 0.0968 1.1380

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