GENERAL INFO

Title: 000253496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O5
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: -1192.78084952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9547 3.3541 -0.2627 3.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9314 -150.6744 -160.6189 8.1085 1.2760 4.8449

JOB |

Energies

Energy Value Units
SCF Done: -1192.78074170 Eh
Zero-point correction 0.471873 Eh
Thermal correction to Energy 0.498578 Eh
Thermal correction to Enthalpy 0.499522 Eh
Thermal correction to Gibbs Free Energy 0.415119 Eh
Sum of electronic and zero-point Energies -1192.308868 Eh
Sum of electronic and thermal Energies -1192.282164 Eh
Sum of electronic and thermal Enthalpies -1192.281219 Eh
Sum of electronic and thermal Free Energies -1192.365623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9360 -3.3379 0.4611 3.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6625 -150.3835 -161.1805 -8.0356 -0.8592 4.1268

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