GENERAL INFO

Title: 000151653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -1148.59287078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2316 -0.1129 -0.1593 2.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8637 -144.4991 -144.9083 2.8938 -1.1525 4.8915

JOB |

Energies

Energy Value Units
SCF Done: -1148.59286691 Eh
Zero-point correction 0.339742 Eh
Thermal correction to Energy 0.362566 Eh
Thermal correction to Enthalpy 0.363510 Eh
Thermal correction to Gibbs Free Energy 0.284312 Eh
Sum of electronic and zero-point Energies -1148.253125 Eh
Sum of electronic and thermal Energies -1148.230301 Eh
Sum of electronic and thermal Enthalpies -1148.229357 Eh
Sum of electronic and thermal Free Energies -1148.308555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2379 -0.0302 -0.1050 2.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3945 -143.5170 -145.5754 2.7508 1.5179 -4.7956

Report data Creative Commons License
This HTML file Creative Commons License