GENERAL INFO

Title: 000240517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O3
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: -1041.27503418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1687 -0.0770 0.3612 2.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5225 -137.1416 -145.8514 -7.1446 20.6326 -5.7541

JOB |

Energies

Energy Value Units
SCF Done: -1041.27501840 Eh
Zero-point correction 0.443531 Eh
Thermal correction to Energy 0.465913 Eh
Thermal correction to Enthalpy 0.466858 Eh
Thermal correction to Gibbs Free Energy 0.393194 Eh
Sum of electronic and zero-point Energies -1040.831487 Eh
Sum of electronic and thermal Energies -1040.809105 Eh
Sum of electronic and thermal Enthalpies -1040.808161 Eh
Sum of electronic and thermal Free Energies -1040.881824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1704 -0.0846 -0.3487 2.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6304 -137.0484 -146.1420 7.1000 20.8409 5.7303

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