GENERAL INFO

Title: 000269958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174023
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: -1188.01580911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7522 -3.1791 -1.6858 3.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4763 -149.9691 -135.9485 -10.8256 -2.2535 1.4749

JOB |

Energies

Energy Value Units
SCF Done: -1188.01582747 Eh
Zero-point correction 0.381805 Eh
Thermal correction to Energy 0.407106 Eh
Thermal correction to Enthalpy 0.408050 Eh
Thermal correction to Gibbs Free Energy 0.324762 Eh
Sum of electronic and zero-point Energies -1187.634022 Eh
Sum of electronic and thermal Energies -1187.608721 Eh
Sum of electronic and thermal Enthalpies -1187.607777 Eh
Sum of electronic and thermal Free Energies -1187.691065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8717 3.3828 -1.1449 3.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0117 -141.2717 -146.7497 8.4040 -4.7088 8.1453

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