GENERAL INFO

Title: 000006699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 16 O 4
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: -1299.56916361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0002 0.4792 0.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5410 -167.4611 -165.2382 -18.2490 0.0093 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1299.56916616 Eh
Zero-point correction 0.340950 Eh
Thermal correction to Energy 0.364524 Eh
Thermal correction to Enthalpy 0.365468 Eh
Thermal correction to Gibbs Free Energy 0.283281 Eh
Sum of electronic and zero-point Energies -1299.228216 Eh
Sum of electronic and thermal Energies -1299.204642 Eh
Sum of electronic and thermal Enthalpies -1299.203698 Eh
Sum of electronic and thermal Free Energies -1299.285885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0005 0.4792 0.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5971 -167.4047 -165.4013 -18.3089 -0.0026 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License