GENERAL INFO

Title: 000192372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1041.33332209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3711 0.5991 0.6506 0.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7561 -138.6632 -141.3183 -10.1916 1.7280 -0.8481

JOB |

Energies

Energy Value Units
SCF Done: -1041.33334506 Eh
Zero-point correction 0.440894 Eh
Thermal correction to Energy 0.465297 Eh
Thermal correction to Enthalpy 0.466241 Eh
Thermal correction to Gibbs Free Energy 0.387461 Eh
Sum of electronic and zero-point Energies -1040.892451 Eh
Sum of electronic and thermal Energies -1040.868048 Eh
Sum of electronic and thermal Enthalpies -1040.867104 Eh
Sum of electronic and thermal Free Energies -1040.945884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3964 0.6494 -0.5831 0.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8206 -138.5290 -141.2869 9.9216 2.8445 0.7149

Report data Creative Commons License
This HTML file Creative Commons License