GENERAL INFO

Title: 000031647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -803.450815014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6821 2.8290 -1.8476 3.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3754 -94.5649 -105.8228 -0.4228 -7.9809 -2.9591

JOB |

Energies

Energy Value Units
SCF Done: -803.450807021 Eh
Zero-point correction 0.229067 Eh
Thermal correction to Energy 0.244311 Eh
Thermal correction to Enthalpy 0.245256 Eh
Thermal correction to Gibbs Free Energy 0.184922 Eh
Sum of electronic and zero-point Energies -803.221740 Eh
Sum of electronic and thermal Energies -803.206496 Eh
Sum of electronic and thermal Enthalpies -803.205551 Eh
Sum of electronic and thermal Free Energies -803.265885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2458 2.6065 1.5515 3.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9448 -92.8798 -107.3858 -1.5164 -6.7530 2.8623

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