GENERAL INFO

Title: 000068260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18
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: -619.648811344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0632 0.2742 -0.0209 0.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2852 -92.8508 -92.4420 -0.2352 3.2336 -0.3801

JOB |

Energies

Energy Value Units
SCF Done: -619.648802482 Eh
Zero-point correction 0.287482 Eh
Thermal correction to Energy 0.302402 Eh
Thermal correction to Enthalpy 0.303346 Eh
Thermal correction to Gibbs Free Energy 0.242913 Eh
Sum of electronic and zero-point Energies -619.361321 Eh
Sum of electronic and thermal Energies -619.346400 Eh
Sum of electronic and thermal Enthalpies -619.345456 Eh
Sum of electronic and thermal Free Energies -619.405889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0636 -0.2707 -0.0495 0.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0020 -92.9203 -92.6553 0.0116 -2.9990 0.3586

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