GENERAL INFO

Title: 000044370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -959.051990275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4893 1.9547 -0.2923 3.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9601 -125.2846 -134.8432 -10.3493 -0.8107 -2.6822

JOB |

Energies

Energy Value Units
SCF Done: -959.051980786 Eh
Zero-point correction 0.306554 Eh
Thermal correction to Energy 0.324592 Eh
Thermal correction to Enthalpy 0.325536 Eh
Thermal correction to Gibbs Free Energy 0.261030 Eh
Sum of electronic and zero-point Energies -958.745427 Eh
Sum of electronic and thermal Energies -958.727389 Eh
Sum of electronic and thermal Enthalpies -958.726444 Eh
Sum of electronic and thermal Free Energies -958.790951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5368 1.9061 0.1851 3.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5777 -124.2329 -135.0581 9.6172 -1.3098 2.4614

Report data Creative Commons License
This HTML file Creative Commons License