GENERAL INFO

Title: 000034581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28043
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: -618.455536685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2672 0.3129 0.1330 0.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5781 -92.8033 -92.4541 -2.0678 -0.6049 0.3602

JOB |

Energies

Energy Value Units
SCF Done: -618.455556379 Eh
Zero-point correction 0.269806 Eh
Thermal correction to Energy 0.282615 Eh
Thermal correction to Enthalpy 0.283559 Eh
Thermal correction to Gibbs Free Energy 0.229508 Eh
Sum of electronic and zero-point Energies -618.185751 Eh
Sum of electronic and thermal Energies -618.172941 Eh
Sum of electronic and thermal Enthalpies -618.171997 Eh
Sum of electronic and thermal Free Energies -618.226048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2650 0.3405 0.0317 0.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5469 -92.6131 -92.6881 -2.1339 0.0115 0.4169

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