GENERAL INFO

Title: 000020356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 24 O 5
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: -1417.53980041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1656 4.3119 0.5596 4.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6081 -187.9386 -181.0262 48.8640 -5.5357 6.1382

JOB |

Energies

Energy Value Units
SCF Done: -1417.53976050 Eh
Zero-point correction 0.440987 Eh
Thermal correction to Energy 0.468786 Eh
Thermal correction to Enthalpy 0.469730 Eh
Thermal correction to Gibbs Free Energy 0.379580 Eh
Sum of electronic and zero-point Energies -1417.098773 Eh
Sum of electronic and thermal Energies -1417.070974 Eh
Sum of electronic and thermal Enthalpies -1417.070030 Eh
Sum of electronic and thermal Free Energies -1417.160180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6080 4.0790 -0.3908 4.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5989 -176.3670 -181.3953 -44.4766 -7.6976 -4.3791

Report data Creative Commons License
This HTML file Creative Commons License