GENERAL INFO

Title: 000141830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73066
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: -426.866870329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0876 0.1075 0.0003 0.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1749 -67.3219 -64.0601 1.0285 0.0033 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -426.866896607 Eh
Zero-point correction 0.213879 Eh
Thermal correction to Energy 0.224020 Eh
Thermal correction to Enthalpy 0.224964 Eh
Thermal correction to Gibbs Free Energy 0.178985 Eh
Sum of electronic and zero-point Energies -426.653018 Eh
Sum of electronic and thermal Energies -426.642877 Eh
Sum of electronic and thermal Enthalpies -426.641933 Eh
Sum of electronic and thermal Free Energies -426.687912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0926 0.1032 -0.0001 0.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0992 -67.4159 -64.0598 0.8156 -0.0003 0.0012

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