GENERAL INFO

Title: 000231753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18O3
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: -1225.64325299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7529 -3.5974 2.5569 4.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6237 -152.1956 -171.0533 -0.4932 10.8602 8.1992

JOB |

Energies

Energy Value Units
SCF Done: -1225.64319966 Eh
Zero-point correction 0.359043 Eh
Thermal correction to Energy 0.381837 Eh
Thermal correction to Enthalpy 0.382781 Eh
Thermal correction to Gibbs Free Energy 0.304088 Eh
Sum of electronic and zero-point Energies -1225.284157 Eh
Sum of electronic and thermal Energies -1225.261363 Eh
Sum of electronic and thermal Enthalpies -1225.260419 Eh
Sum of electronic and thermal Free Energies -1225.339111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7329 3.1727 -3.0793 4.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8508 -149.4812 -174.1523 -0.6040 -9.7409 4.0459

Report data Creative Commons License
This HTML file Creative Commons License