GENERAL INFO

Title: 000146248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -999.531206053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6489 -0.3511 1.4929 1.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5367 -125.9795 -150.5830 1.7794 -13.5715 3.9810

JOB |

Energies

Energy Value Units
SCF Done: -999.531171147 Eh
Zero-point correction 0.357096 Eh
Thermal correction to Energy 0.377419 Eh
Thermal correction to Enthalpy 0.378363 Eh
Thermal correction to Gibbs Free Energy 0.304645 Eh
Sum of electronic and zero-point Energies -999.174075 Eh
Sum of electronic and thermal Energies -999.153752 Eh
Sum of electronic and thermal Enthalpies -999.152808 Eh
Sum of electronic and thermal Free Energies -999.226526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6465 0.5119 -1.4469 1.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8910 -126.7552 -149.8404 -2.9768 12.8476 5.8470

Report data Creative Commons License
This HTML file Creative Commons License