GENERAL INFO

Title: 000225751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134454
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: -1191.58516401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3956 5.3347 0.8678 6.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3749 -161.0530 -157.2695 -5.7194 24.2367 -3.2906

JOB |

Energies

Energy Value Units
SCF Done: -1191.58500210 Eh
Zero-point correction 0.449520 Eh
Thermal correction to Energy 0.474520 Eh
Thermal correction to Enthalpy 0.475464 Eh
Thermal correction to Gibbs Free Energy 0.396280 Eh
Sum of electronic and zero-point Energies -1191.135482 Eh
Sum of electronic and thermal Energies -1191.110483 Eh
Sum of electronic and thermal Enthalpies -1191.109538 Eh
Sum of electronic and thermal Free Energies -1191.188722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3921 5.3987 0.3127 6.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7868 -161.8241 -157.8715 -3.0432 25.2728 -2.5611

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