GENERAL INFO

Title: 000257630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161694
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: -1043.71562654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0227 -1.7660 1.2966 2.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1534 -149.1986 -148.3061 -7.1853 -20.5852 3.6489

JOB |

Energies

Energy Value Units
SCF Done: -1043.71564021 Eh
Zero-point correction 0.489508 Eh
Thermal correction to Energy 0.512730 Eh
Thermal correction to Enthalpy 0.513675 Eh
Thermal correction to Gibbs Free Energy 0.438303 Eh
Sum of electronic and zero-point Energies -1043.226132 Eh
Sum of electronic and thermal Energies -1043.202910 Eh
Sum of electronic and thermal Enthalpies -1043.201966 Eh
Sum of electronic and thermal Free Energies -1043.277338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0561 1.7922 1.2322 2.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2221 -149.1016 -148.1587 -5.4085 20.8619 -3.9522

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