GENERAL INFO

Title: 000292541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O3
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: -1035.32175152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 -5.5125 -3.3718 6.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2248 -130.3705 -143.2763 -0.2409 0.1183 -1.9119

JOB |

Energies

Energy Value Units
SCF Done: -1035.32172327 Eh
Zero-point correction 0.329145 Eh
Thermal correction to Energy 0.349397 Eh
Thermal correction to Enthalpy 0.350341 Eh
Thermal correction to Gibbs Free Energy 0.275666 Eh
Sum of electronic and zero-point Energies -1034.992578 Eh
Sum of electronic and thermal Energies -1034.972326 Eh
Sum of electronic and thermal Enthalpies -1034.971382 Eh
Sum of electronic and thermal Free Energies -1035.046057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 -4.8713 4.2466 6.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2200 -129.7730 -143.8015 0.1432 0.0619 -0.3214

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