GENERAL INFO

Title: 000274384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169929
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: -618.409805152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1851 0.3334 -0.0578 0.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2861 -87.1259 -94.0870 -2.6985 -1.5613 -0.1582

JOB |

Energies

Energy Value Units
SCF Done: -618.409789087 Eh
Zero-point correction 0.267394 Eh
Thermal correction to Energy 0.281070 Eh
Thermal correction to Enthalpy 0.282014 Eh
Thermal correction to Gibbs Free Energy 0.223902 Eh
Sum of electronic and zero-point Energies -618.142395 Eh
Sum of electronic and thermal Energies -618.128719 Eh
Sum of electronic and thermal Enthalpies -618.127775 Eh
Sum of electronic and thermal Free Energies -618.185887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1825 0.3366 -0.0461 0.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1849 -87.1978 -94.1411 -2.7121 -1.6024 -0.0300

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