GENERAL INFO

Title: 000275519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28O4
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: -1306.74433411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0011 -0.3838 0.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9812 -198.5658 -173.0335 -7.5437 -0.0161 -0.0697

JOB |

Energies

Energy Value Units
SCF Done: -1306.74433241 Eh
Zero-point correction 0.472043 Eh
Thermal correction to Energy 0.501810 Eh
Thermal correction to Enthalpy 0.502754 Eh
Thermal correction to Gibbs Free Energy 0.406657 Eh
Sum of electronic and zero-point Energies -1306.272289 Eh
Sum of electronic and thermal Energies -1306.242523 Eh
Sum of electronic and thermal Enthalpies -1306.241579 Eh
Sum of electronic and thermal Free Energies -1306.337675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0001 0.3839 0.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7754 -198.7706 -172.9148 6.3561 0.0004 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License