GENERAL INFO

Title: 000111326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88534
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: -618.419395032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2255 -0.3434 -0.0359 0.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3735 -88.2724 -94.9788 -3.0984 -3.5267 -2.7465

JOB |

Energies

Energy Value Units
SCF Done: -618.419387680 Eh
Zero-point correction 0.268389 Eh
Thermal correction to Energy 0.281603 Eh
Thermal correction to Enthalpy 0.282547 Eh
Thermal correction to Gibbs Free Energy 0.226826 Eh
Sum of electronic and zero-point Energies -618.150999 Eh
Sum of electronic and thermal Energies -618.137785 Eh
Sum of electronic and thermal Enthalpies -618.136840 Eh
Sum of electronic and thermal Free Energies -618.192561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2169 0.3503 0.0174 0.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3122 -88.7292 -94.6146 3.3531 3.3780 -3.0652

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