GENERAL INFO

Title: 000182892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 3
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: -1042.48852111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2093 -1.0433 0.6211 1.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0949 -142.3844 -141.5266 2.5894 -1.9321 -4.7170

JOB |

Energies

Energy Value Units
SCF Done: -1042.48855432 Eh
Zero-point correction 0.458189 Eh
Thermal correction to Energy 0.485565 Eh
Thermal correction to Enthalpy 0.486509 Eh
Thermal correction to Gibbs Free Energy 0.397766 Eh
Sum of electronic and zero-point Energies -1042.030365 Eh
Sum of electronic and thermal Energies -1042.002990 Eh
Sum of electronic and thermal Enthalpies -1042.002046 Eh
Sum of electronic and thermal Free Energies -1042.090788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2392 1.1044 0.4256 1.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1584 -135.1524 -145.6711 -1.3934 1.8151 -2.1136

Report data Creative Commons License
This HTML file Creative Commons License