GENERAL INFO

Title: 000241762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O3
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: -1043.70281958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9390 2.9950 -0.9280 6.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4836 -148.4894 -149.2257 1.5061 21.8632 -3.6553

JOB |

Energies

Energy Value Units
SCF Done: -1043.70285512 Eh
Zero-point correction 0.488389 Eh
Thermal correction to Energy 0.512005 Eh
Thermal correction to Enthalpy 0.512950 Eh
Thermal correction to Gibbs Free Energy 0.438865 Eh
Sum of electronic and zero-point Energies -1043.214466 Eh
Sum of electronic and thermal Energies -1043.190850 Eh
Sum of electronic and thermal Enthalpies -1043.189905 Eh
Sum of electronic and thermal Free Energies -1043.263990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8944 3.0722 -0.9585 6.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2081 -148.2572 -149.6600 0.9715 22.1863 -3.4044

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