GENERAL INFO

Title: 000137765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -618.437291674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -0.8378 -0.0145 0.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2918 -89.3202 -96.3610 -0.0001 -4.3186 0.1401

JOB |

Energies

Energy Value Units
SCF Done: -618.437313272 Eh
Zero-point correction 0.264663 Eh
Thermal correction to Energy 0.279854 Eh
Thermal correction to Enthalpy 0.280798 Eh
Thermal correction to Gibbs Free Energy 0.218524 Eh
Sum of electronic and zero-point Energies -618.172650 Eh
Sum of electronic and thermal Energies -618.157460 Eh
Sum of electronic and thermal Enthalpies -618.156515 Eh
Sum of electronic and thermal Free Energies -618.218790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.8380 0.0020 0.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6415 -89.3601 -97.0107 -0.0153 -2.6796 -0.0047

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