GENERAL INFO

Title: 000219991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16
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: -618.426307967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0009 0.0000 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7414 -85.6886 -99.6695 0.0049 -2.3112 0.0320

JOB |

Energies

Energy Value Units
SCF Done: -618.426311642 Eh
Zero-point correction 0.264777 Eh
Thermal correction to Energy 0.277967 Eh
Thermal correction to Enthalpy 0.278911 Eh
Thermal correction to Gibbs Free Energy 0.224806 Eh
Sum of electronic and zero-point Energies -618.161535 Eh
Sum of electronic and thermal Energies -618.148344 Eh
Sum of electronic and thermal Enthalpies -618.147400 Eh
Sum of electronic and thermal Free Energies -618.201506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0009 0.0000 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7129 -85.6902 -99.6962 -0.0255 -2.2239 -0.1587

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