GENERAL INFO

Title: 000006238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3796
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: -1042.51871098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9812 0.4897 0.3535 4.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4702 -136.0523 -145.3790 1.1314 26.1570 -2.3186

JOB |

Energies

Energy Value Units
SCF Done: -1042.51871721 Eh
Zero-point correction 0.465448 Eh
Thermal correction to Energy 0.488800 Eh
Thermal correction to Enthalpy 0.489744 Eh
Thermal correction to Gibbs Free Energy 0.414851 Eh
Sum of electronic and zero-point Energies -1042.053269 Eh
Sum of electronic and thermal Energies -1042.029917 Eh
Sum of electronic and thermal Enthalpies -1042.028973 Eh
Sum of electronic and thermal Free Energies -1042.103866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9803 0.4957 0.3568 4.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8783 -136.1277 -145.4638 1.5883 26.3591 -2.5052

Report data Creative Commons License
This HTML file Creative Commons License