GENERAL INFO

Title: 000044307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 O 1
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: -924.321866856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5275 -0.1647 1.0240 1.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9854 -115.4741 -141.5411 3.8074 -4.8711 -6.5930

JOB |

Energies

Energy Value Units
SCF Done: -924.321831749 Eh
Zero-point correction 0.352175 Eh
Thermal correction to Energy 0.371549 Eh
Thermal correction to Enthalpy 0.372493 Eh
Thermal correction to Gibbs Free Energy 0.303709 Eh
Sum of electronic and zero-point Energies -923.969657 Eh
Sum of electronic and thermal Energies -923.950283 Eh
Sum of electronic and thermal Enthalpies -923.949339 Eh
Sum of electronic and thermal Free Energies -924.018123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5583 -0.0904 -1.0168 1.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1394 -116.4983 -141.4008 -3.7517 -5.1117 6.3273

Report data Creative Commons License
This HTML file Creative Commons License