GENERAL INFO

Title: 000033336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21927
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: -619.637222236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4936 -0.9862 0.1735 1.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6895 -87.3320 -100.3121 -1.5958 -0.3573 -1.4583

JOB |

Energies

Energy Value Units
SCF Done: -619.637221294 Eh
Zero-point correction 0.286971 Eh
Thermal correction to Energy 0.302875 Eh
Thermal correction to Enthalpy 0.303819 Eh
Thermal correction to Gibbs Free Energy 0.244252 Eh
Sum of electronic and zero-point Energies -619.350250 Eh
Sum of electronic and thermal Energies -619.334347 Eh
Sum of electronic and thermal Enthalpies -619.333402 Eh
Sum of electronic and thermal Free Energies -619.392970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4882 0.9942 0.1401 1.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7094 -87.4458 -100.3934 -1.6351 0.1608 1.0986

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