GENERAL INFO

Title: 000245132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26O2
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: -1155.28143805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0124 1.1597 -5.1180 5.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4432 -153.0536 -171.6200 -2.8661 3.9756 12.5465

JOB |

Energies

Energy Value Units
SCF Done: -1155.28162308 Eh
Zero-point correction 0.441031 Eh
Thermal correction to Energy 0.467634 Eh
Thermal correction to Enthalpy 0.468579 Eh
Thermal correction to Gibbs Free Energy 0.384571 Eh
Sum of electronic and zero-point Energies -1154.840592 Eh
Sum of electronic and thermal Energies -1154.813989 Eh
Sum of electronic and thermal Enthalpies -1154.813045 Eh
Sum of electronic and thermal Free Energies -1154.897053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9697 -1.5187 -5.0328 5.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4720 -155.2275 -170.4275 -3.1247 -1.9999 -13.7948

Report data Creative Commons License
This HTML file Creative Commons License