GENERAL INFO

Title: 000162113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100417
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: -1042.50596714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1820 0.2734 -1.0277 1.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6152 -139.1650 -146.2386 10.7421 8.9346 6.0385

JOB |

Energies

Energy Value Units
SCF Done: -1042.50592390 Eh
Zero-point correction 0.461460 Eh
Thermal correction to Energy 0.487085 Eh
Thermal correction to Enthalpy 0.488029 Eh
Thermal correction to Gibbs Free Energy 0.404043 Eh
Sum of electronic and zero-point Energies -1042.044464 Eh
Sum of electronic and thermal Energies -1042.018839 Eh
Sum of electronic and thermal Enthalpies -1042.017895 Eh
Sum of electronic and thermal Free Energies -1042.101880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1930 0.2197 1.0279 1.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8785 -138.6103 -146.7229 -11.1058 8.6164 -5.7566

Report data Creative Commons License
This HTML file Creative Commons License