GENERAL INFO

Title: 000169883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1151.14402008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2009 1.5359 -0.8262 1.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2168 -150.5878 -138.3845 -24.2493 -13.3910 1.2087

JOB |

Energies

Energy Value Units
SCF Done: -1151.14393981 Eh
Zero-point correction 0.396247 Eh
Thermal correction to Energy 0.422150 Eh
Thermal correction to Enthalpy 0.423094 Eh
Thermal correction to Gibbs Free Energy 0.339483 Eh
Sum of electronic and zero-point Energies -1150.747693 Eh
Sum of electronic and thermal Energies -1150.721790 Eh
Sum of electronic and thermal Enthalpies -1150.720846 Eh
Sum of electronic and thermal Free Energies -1150.804457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8706 1.3518 0.7055 1.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9980 -131.0162 -139.4242 20.4853 -13.9678 -5.6928

Report data Creative Commons License
This HTML file Creative Commons License