GENERAL INFO

Title: 000241939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O3
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: -1042.54033759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8449 0.8320 -0.0268 1.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3650 -135.8939 -141.1310 -8.5491 0.4931 0.1710

JOB |

Energies

Energy Value Units
SCF Done: -1042.54033368 Eh
Zero-point correction 0.463820 Eh
Thermal correction to Energy 0.488705 Eh
Thermal correction to Enthalpy 0.489649 Eh
Thermal correction to Gibbs Free Energy 0.410683 Eh
Sum of electronic and zero-point Energies -1042.076514 Eh
Sum of electronic and thermal Energies -1042.051629 Eh
Sum of electronic and thermal Enthalpies -1042.050685 Eh
Sum of electronic and thermal Free Energies -1042.129651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8457 -0.8317 -0.0071 1.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4161 -135.9772 -141.1089 -8.5281 -0.0231 -0.2377

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