GENERAL INFO

Title: 000236406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14
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: -465.015873904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7980 0.2366 -0.1078 0.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9803 -66.7213 -75.9952 -0.2180 2.4434 -1.9449

JOB |

Energies

Energy Value Units
SCF Done: -465.015862152 Eh
Zero-point correction 0.221249 Eh
Thermal correction to Energy 0.232082 Eh
Thermal correction to Enthalpy 0.233026 Eh
Thermal correction to Gibbs Free Energy 0.185029 Eh
Sum of electronic and zero-point Energies -464.794613 Eh
Sum of electronic and thermal Energies -464.783781 Eh
Sum of electronic and thermal Enthalpies -464.782836 Eh
Sum of electronic and thermal Free Energies -464.830833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8041 -0.2065 -0.1239 0.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2279 -66.8940 -75.7826 -0.0677 -2.6190 2.2042

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