GENERAL INFO

Title: 000186560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -960.262614775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4398 1.6328 2.1957 3.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0593 -121.1388 -139.7389 -4.0373 -9.0793 -3.4643

JOB |

Energies

Energy Value Units
SCF Done: -960.262612653 Eh
Zero-point correction 0.330641 Eh
Thermal correction to Energy 0.348347 Eh
Thermal correction to Enthalpy 0.349291 Eh
Thermal correction to Gibbs Free Energy 0.286844 Eh
Sum of electronic and zero-point Energies -959.931972 Eh
Sum of electronic and thermal Energies -959.914265 Eh
Sum of electronic and thermal Enthalpies -959.913321 Eh
Sum of electronic and thermal Free Energies -959.975769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4171 1.6719 2.1811 3.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7119 -120.8706 -139.8394 -3.8904 -8.5657 -3.3285

Report data Creative Commons License
This HTML file Creative Commons License