GENERAL INFO

Title: 000187040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20
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: -849.204333157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3652 0.5158 -0.0047 0.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1798 -113.6133 -138.5466 1.1832 -0.0350 -0.2222

JOB |

Energies

Energy Value Units
SCF Done: -849.204421667 Eh
Zero-point correction 0.348603 Eh
Thermal correction to Energy 0.366605 Eh
Thermal correction to Enthalpy 0.367549 Eh
Thermal correction to Gibbs Free Energy 0.303925 Eh
Sum of electronic and zero-point Energies -848.855819 Eh
Sum of electronic and thermal Energies -848.837817 Eh
Sum of electronic and thermal Enthalpies -848.836873 Eh
Sum of electronic and thermal Free Energies -848.900497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3976 -0.4907 -0.0004 0.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1107 -113.8543 -138.5525 -1.1150 -0.0046 0.0029

Report data Creative Commons License
This HTML file Creative Commons License