GENERAL INFO

Title: 000264551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O4
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: -1112.87907893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9398 -1.0352 -1.5784 3.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7356 -147.3251 -143.5094 7.4434 -5.0245 0.8708

JOB |

Energies

Energy Value Units
SCF Done: -1112.87910458 Eh
Zero-point correction 0.376398 Eh
Thermal correction to Energy 0.399997 Eh
Thermal correction to Enthalpy 0.400941 Eh
Thermal correction to Gibbs Free Energy 0.322038 Eh
Sum of electronic and zero-point Energies -1112.502707 Eh
Sum of electronic and thermal Energies -1112.479107 Eh
Sum of electronic and thermal Enthalpies -1112.478163 Eh
Sum of electronic and thermal Free Energies -1112.557066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9814 -1.5473 -0.9609 3.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9837 -145.7303 -145.2183 5.0554 -7.0410 1.8525

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