GENERAL INFO

Title: 000220511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20O3
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: -1188.82326159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.7337 -0.0566 0.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7075 -161.6294 -161.3784 -0.0604 -0.0315 -4.7542

JOB |

Energies

Energy Value Units
SCF Done: -1188.82326309 Eh
Zero-point correction 0.377747 Eh
Thermal correction to Energy 0.400591 Eh
Thermal correction to Enthalpy 0.401535 Eh
Thermal correction to Gibbs Free Energy 0.323812 Eh
Sum of electronic and zero-point Energies -1188.445516 Eh
Sum of electronic and thermal Energies -1188.422672 Eh
Sum of electronic and thermal Enthalpies -1188.421728 Eh
Sum of electronic and thermal Free Energies -1188.499451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -0.7333 0.0637 0.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7076 -161.5703 -161.2880 -0.0532 0.0045 -4.7422

Report data Creative Commons License
This HTML file Creative Commons License