GENERAL INFO

Title: 000189297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 2
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: -922.168686779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5832 3.0229 -0.6194 4.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9268 -121.4227 -133.8065 -13.8950 4.3736 -1.0421

JOB |

Energies

Energy Value Units
SCF Done: -922.168618534 Eh
Zero-point correction 0.323002 Eh
Thermal correction to Energy 0.341211 Eh
Thermal correction to Enthalpy 0.342155 Eh
Thermal correction to Gibbs Free Energy 0.277412 Eh
Sum of electronic and zero-point Energies -921.845616 Eh
Sum of electronic and thermal Energies -921.827408 Eh
Sum of electronic and thermal Enthalpies -921.826463 Eh
Sum of electronic and thermal Free Energies -921.891206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7020 2.9493 0.4440 4.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2425 -120.0794 -133.7634 13.1507 3.6542 0.8495

Report data Creative Commons License
This HTML file Creative Commons License