GENERAL INFO

Title: 000215974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20
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: -849.214932704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4996 -0.7818 0.1035 0.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8181 -113.9520 -138.1144 0.9084 0.6991 3.1424

JOB |

Energies

Energy Value Units
SCF Done: -849.214923802 Eh
Zero-point correction 0.348607 Eh
Thermal correction to Energy 0.366880 Eh
Thermal correction to Enthalpy 0.367824 Eh
Thermal correction to Gibbs Free Energy 0.302891 Eh
Sum of electronic and zero-point Energies -848.866317 Eh
Sum of electronic and thermal Energies -848.848044 Eh
Sum of electronic and thermal Enthalpies -848.847099 Eh
Sum of electronic and thermal Free Energies -848.912033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5331 0.7599 0.0968 0.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8333 -114.2226 -138.0746 0.7640 -0.9669 -3.2706

Report data Creative Commons License
This HTML file Creative Commons License