GENERAL INFO

Title: 000225926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O3
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: -1036.51338845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0106 1.6194 0.1209 1.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3870 -142.9730 -146.7403 0.1746 5.0962 0.1484

JOB |

Energies

Energy Value Units
SCF Done: -1036.51339093 Eh
Zero-point correction 0.351821 Eh
Thermal correction to Energy 0.373831 Eh
Thermal correction to Enthalpy 0.374775 Eh
Thermal correction to Gibbs Free Energy 0.298441 Eh
Sum of electronic and zero-point Energies -1036.161570 Eh
Sum of electronic and thermal Energies -1036.139560 Eh
Sum of electronic and thermal Enthalpies -1036.138616 Eh
Sum of electronic and thermal Free Energies -1036.214950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -1.6239 0.0232 1.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1037 -143.6118 -147.0257 -0.0014 1.3898 0.0874

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