GENERAL INFO

Title: 000156966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 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: -1342.61681487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1171 1.8035 -2.9212 3.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3305 -150.0214 -180.4370 12.5240 -9.9903 -9.4290

JOB |

Energies

Energy Value Units
SCF Done: -1342.61684739 Eh
Zero-point correction 0.447999 Eh
Thermal correction to Energy 0.476913 Eh
Thermal correction to Enthalpy 0.477857 Eh
Thermal correction to Gibbs Free Energy 0.383067 Eh
Sum of electronic and zero-point Energies -1342.168848 Eh
Sum of electronic and thermal Energies -1342.139934 Eh
Sum of electronic and thermal Enthalpies -1342.138990 Eh
Sum of electronic and thermal Free Energies -1342.233780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8583 2.2423 -2.6955 3.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6337 -151.4259 -182.2971 16.3481 -8.5867 -4.6618

Report data Creative Commons License
This HTML file Creative Commons License