GENERAL INFO

Title: 000140640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72545
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: -618.419396275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2258 -0.3428 0.0370 0.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3806 -88.2470 -94.9974 3.0839 -3.5430 2.7187

JOB |

Energies

Energy Value Units
SCF Done: -618.419387660 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 0.226827 Eh
Sum of electronic and zero-point Energies -618.150999 Eh
Sum of electronic and thermal Energies -618.137784 Eh
Sum of electronic and thermal Enthalpies -618.136840 Eh
Sum of electronic and thermal Free Energies -618.192560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2168 0.3501 0.0173 0.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3129 -88.7280 -94.6156 3.3525 3.3825 -3.0626

Report data Creative Commons License
This HTML file Creative Commons License