GENERAL INFO

Title: 000299967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O
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: -924.296219275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7851 -2.0100 1.8263 2.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1909 -126.9758 -133.8121 -1.6926 -4.2910 6.0395

JOB |

Energies

Energy Value Units
SCF Done: -924.296225221 Eh
Zero-point correction 0.349744 Eh
Thermal correction to Energy 0.369718 Eh
Thermal correction to Enthalpy 0.370662 Eh
Thermal correction to Gibbs Free Energy 0.301031 Eh
Sum of electronic and zero-point Energies -923.946481 Eh
Sum of electronic and thermal Energies -923.926508 Eh
Sum of electronic and thermal Enthalpies -923.925563 Eh
Sum of electronic and thermal Free Energies -923.995194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6346 2.0007 -1.8935 2.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6467 -126.9028 -133.3328 1.5451 4.7727 5.7918

Report data Creative Commons License
This HTML file Creative Commons License