GENERAL INFO

Title: 000247589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O4
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: -1111.69404773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0285 -3.3973 -4.1539 5.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5455 -145.5159 -145.9195 -1.9951 8.3667 -15.5244

JOB |

Energies

Energy Value Units
SCF Done: -1111.69395351 Eh
Zero-point correction 0.355103 Eh
Thermal correction to Energy 0.378335 Eh
Thermal correction to Enthalpy 0.379279 Eh
Thermal correction to Gibbs Free Energy 0.300932 Eh
Sum of electronic and zero-point Energies -1111.338851 Eh
Sum of electronic and thermal Energies -1111.315619 Eh
Sum of electronic and thermal Enthalpies -1111.314674 Eh
Sum of electronic and thermal Free Energies -1111.393021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7078 -3.4525 -4.2514 5.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0049 -143.4878 -146.7680 -3.8775 6.6385 -15.8507

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