GENERAL INFO

Title: 000130140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1192.77196803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7789 2.4990 -0.7221 5.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4849 -133.7070 -165.7710 6.9815 -25.2366 -1.6840

JOB |

Energies

Energy Value Units
SCF Done: -1192.77197423 Eh
Zero-point correction 0.474148 Eh
Thermal correction to Energy 0.499697 Eh
Thermal correction to Enthalpy 0.500641 Eh
Thermal correction to Gibbs Free Energy 0.420265 Eh
Sum of electronic and zero-point Energies -1192.297826 Eh
Sum of electronic and thermal Energies -1192.272278 Eh
Sum of electronic and thermal Enthalpies -1192.271333 Eh
Sum of electronic and thermal Free Energies -1192.351709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8111 -2.4562 -0.6496 5.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0302 -133.9296 -166.1614 8.0563 25.4579 0.8195

Report data Creative Commons License
This HTML file Creative Commons License