GENERAL INFO

Title: 000197524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121700
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: -1042.50427772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4746 -0.0904 2.1665 3.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8102 -150.6929 -141.0391 -17.9905 -8.3077 -2.9149

JOB |

Energies

Energy Value Units
SCF Done: -1042.50422460 Eh
Zero-point correction 0.462405 Eh
Thermal correction to Energy 0.486887 Eh
Thermal correction to Enthalpy 0.487831 Eh
Thermal correction to Gibbs Free Energy 0.406591 Eh
Sum of electronic and zero-point Energies -1042.041819 Eh
Sum of electronic and thermal Energies -1042.017338 Eh
Sum of electronic and thermal Enthalpies -1042.016394 Eh
Sum of electronic and thermal Free Energies -1042.097633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4844 -0.1654 -2.1507 3.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8585 -147.2534 -140.7246 17.8337 -6.9495 1.3800

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