GENERAL INFO

Title: 000253636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155645
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: -1041.32218324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9761 3.7501 -1.3177 5.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2650 -147.1446 -141.1202 -4.6647 -18.4171 2.3687

JOB |

Energies

Energy Value Units
SCF Done: -1041.32218386 Eh
Zero-point correction 0.443300 Eh
Thermal correction to Energy 0.466206 Eh
Thermal correction to Enthalpy 0.467150 Eh
Thermal correction to Gibbs Free Energy 0.392184 Eh
Sum of electronic and zero-point Energies -1040.878884 Eh
Sum of electronic and thermal Energies -1040.855978 Eh
Sum of electronic and thermal Enthalpies -1040.855034 Eh
Sum of electronic and thermal Free Energies -1040.930000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9724 -3.7323 -1.3779 5.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7625 -147.4106 -141.3016 -5.5969 18.3993 -2.4836

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