GENERAL INFO

Title: 000126044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1270.14594303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3576 -4.2511 -2.4078 6.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0160 -166.1200 -163.8302 0.1304 6.8067 -9.8297

JOB |

Energies

Energy Value Units
SCF Done: -1270.14613248 Eh
Zero-point correction 0.506787 Eh
Thermal correction to Energy 0.534999 Eh
Thermal correction to Enthalpy 0.535943 Eh
Thermal correction to Gibbs Free Energy 0.447021 Eh
Sum of electronic and zero-point Energies -1269.639346 Eh
Sum of electronic and thermal Energies -1269.611133 Eh
Sum of electronic and thermal Enthalpies -1269.610189 Eh
Sum of electronic and thermal Free Energies -1269.699112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4491 4.6452 1.2220 6.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5789 -171.1375 -158.9401 -1.3551 -7.1426 -7.5001

Report data Creative Commons License
This HTML file Creative Commons License