GENERAL INFO

Title: 000196132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 4
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: -1118.81617545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8500 -0.7192 0.7961 5.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1865 -162.3701 -147.0997 9.2565 -2.3878 6.5599

JOB |

Energies

Energy Value Units
SCF Done: -1118.81617174 Eh
Zero-point correction 0.486431 Eh
Thermal correction to Energy 0.514628 Eh
Thermal correction to Enthalpy 0.515572 Eh
Thermal correction to Gibbs Free Energy 0.429574 Eh
Sum of electronic and zero-point Energies -1118.329741 Eh
Sum of electronic and thermal Energies -1118.301544 Eh
Sum of electronic and thermal Enthalpies -1118.300600 Eh
Sum of electronic and thermal Free Energies -1118.386598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8386 0.7629 0.8358 5.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8924 -162.2019 -147.6602 9.3145 2.9735 -7.1809

Report data Creative Commons License
This HTML file Creative Commons License