GENERAL INFO

Title: 000245338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16
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: -694.546224231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7994 -0.4604 -0.0605 0.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3019 -92.5838 -114.4846 -0.8821 -0.3527 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -694.546228614 Eh
Zero-point correction 0.277590 Eh
Thermal correction to Energy 0.293073 Eh
Thermal correction to Enthalpy 0.294017 Eh
Thermal correction to Gibbs Free Energy 0.232055 Eh
Sum of electronic and zero-point Energies -694.268638 Eh
Sum of electronic and thermal Energies -694.253156 Eh
Sum of electronic and thermal Enthalpies -694.252212 Eh
Sum of electronic and thermal Free Energies -694.314174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8021 -0.4556 0.0614 0.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4002 -92.6112 -114.4840 0.8226 -0.3665 -0.0206

Report data Creative Commons License
This HTML file Creative Commons License