GENERAL INFO

Title: 000246710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22O4
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: -1303.19135747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0562 -0.2903 0.5825 0.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9736 -157.1614 -167.5158 8.3668 14.8371 -2.6974

JOB |

Energies

Energy Value Units
SCF Done: -1303.19130360 Eh
Zero-point correction 0.408425 Eh
Thermal correction to Energy 0.435052 Eh
Thermal correction to Enthalpy 0.435996 Eh
Thermal correction to Gibbs Free Energy 0.349238 Eh
Sum of electronic and zero-point Energies -1302.782879 Eh
Sum of electronic and thermal Energies -1302.756252 Eh
Sum of electronic and thermal Enthalpies -1302.755308 Eh
Sum of electronic and thermal Free Energies -1302.842065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 0.3244 -0.5670 0.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5824 -156.6617 -170.5680 -7.3264 -14.0014 -2.3460

Report data Creative Commons License
This HTML file Creative Commons License