GENERAL INFO

Title: 000079526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 3
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: -1035.32142841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9946 3.0869 0.5219 4.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5242 -115.7456 -143.4549 -12.9254 -1.1069 9.2534

JOB |

Energies

Energy Value Units
SCF Done: -1035.32145073 Eh
Zero-point correction 0.329767 Eh
Thermal correction to Energy 0.350754 Eh
Thermal correction to Enthalpy 0.351698 Eh
Thermal correction to Gibbs Free Energy 0.275250 Eh
Sum of electronic and zero-point Energies -1034.991684 Eh
Sum of electronic and thermal Energies -1034.970697 Eh
Sum of electronic and thermal Enthalpies -1034.969752 Eh
Sum of electronic and thermal Free Energies -1035.046201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1216 -1.3348 -0.0604 4.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2069 -111.2711 -145.4733 -8.1868 -2.8566 4.2094

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