GENERAL INFO

Title: 000288154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O5
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: -1191.62780804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1809 -1.7123 1.3958 2.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0828 -150.7080 -149.8064 4.0720 -7.9022 -8.9158

JOB |

Energies

Energy Value Units
SCF Done: -1191.62768803 Eh
Zero-point correction 0.450406 Eh
Thermal correction to Energy 0.476882 Eh
Thermal correction to Enthalpy 0.477826 Eh
Thermal correction to Gibbs Free Energy 0.392622 Eh
Sum of electronic and zero-point Energies -1191.177282 Eh
Sum of electronic and thermal Energies -1191.150806 Eh
Sum of electronic and thermal Enthalpies -1191.149862 Eh
Sum of electronic and thermal Free Energies -1191.235066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3192 1.7358 1.3423 2.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8215 -149.2922 -150.5290 5.5721 6.9134 9.5049

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