GENERAL INFO

Title: 000282478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191232
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: -1036.54557890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5887 -2.5978 -4.4753 5.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9212 -145.3245 -146.6974 -11.1554 -15.0705 -4.8387

JOB |

Energies

Energy Value Units
SCF Done: -1036.54557039 Eh
Zero-point correction 0.355469 Eh
Thermal correction to Energy 0.375019 Eh
Thermal correction to Enthalpy 0.375964 Eh
Thermal correction to Gibbs Free Energy 0.307921 Eh
Sum of electronic and zero-point Energies -1036.190102 Eh
Sum of electronic and thermal Energies -1036.170551 Eh
Sum of electronic and thermal Enthalpies -1036.169607 Eh
Sum of electronic and thermal Free Energies -1036.237649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5679 2.4364 -4.5771 5.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5265 -144.9605 -147.3190 -10.2933 15.3414 4.8167

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