GENERAL INFO

Title: 000144049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16
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: -465.998619090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1668 0.0114 -0.0311 0.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6888 -73.9305 -70.7580 0.4197 -0.1495 0.7719

JOB |

Energies

Energy Value Units
SCF Done: -465.998602279 Eh
Zero-point correction 0.238908 Eh
Thermal correction to Energy 0.250621 Eh
Thermal correction to Enthalpy 0.251566 Eh
Thermal correction to Gibbs Free Energy 0.202714 Eh
Sum of electronic and zero-point Energies -465.759695 Eh
Sum of electronic and thermal Energies -465.747981 Eh
Sum of electronic and thermal Enthalpies -465.747037 Eh
Sum of electronic and thermal Free Energies -465.795888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1671 -0.0128 0.0280 0.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6481 -73.9722 -70.7192 -0.4241 0.1400 0.6805

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