GENERAL INFO

Title: 000231206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O5
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: -1188.03570621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9775 3.1615 -3.4514 4.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5666 -143.6003 -141.9970 -5.5057 9.0396 11.7321

JOB |

Energies

Energy Value Units
SCF Done: -1188.03577148 Eh
Zero-point correction 0.380207 Eh
Thermal correction to Energy 0.406070 Eh
Thermal correction to Enthalpy 0.407015 Eh
Thermal correction to Gibbs Free Energy 0.319662 Eh
Sum of electronic and zero-point Energies -1187.655564 Eh
Sum of electronic and thermal Energies -1187.629701 Eh
Sum of electronic and thermal Enthalpies -1187.628757 Eh
Sum of electronic and thermal Free Energies -1187.716109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8289 3.0829 3.1646 4.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4226 -137.9302 -149.7897 -4.3494 -3.8526 -12.4970

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