GENERAL INFO

Title: 000188156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 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: -1154.11724971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1462 -0.9172 -1.7771 2.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1194 -146.8664 -171.9597 -1.4644 2.4849 0.8586

JOB |

Energies

Energy Value Units
SCF Done: -1154.11735864 Eh
Zero-point correction 0.424481 Eh
Thermal correction to Energy 0.448877 Eh
Thermal correction to Enthalpy 0.449822 Eh
Thermal correction to Gibbs Free Energy 0.369500 Eh
Sum of electronic and zero-point Energies -1153.692878 Eh
Sum of electronic and thermal Energies -1153.668481 Eh
Sum of electronic and thermal Enthalpies -1153.667537 Eh
Sum of electronic and thermal Free Energies -1153.747859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1647 -1.1019 1.6444 2.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5391 -146.7196 -172.3421 2.2764 4.7934 0.8838

Report data Creative Commons License
This HTML file Creative Commons License