GENERAL INFO

Title: 000244689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O3
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: -803.423296093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1628 -1.1909 0.5615 2.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7836 -100.1367 -101.4653 -5.5241 0.4464 0.7903

JOB |

Energies

Energy Value Units
SCF Done: -803.423258250 Eh
Zero-point correction 0.228492 Eh
Thermal correction to Energy 0.242916 Eh
Thermal correction to Enthalpy 0.243860 Eh
Thermal correction to Gibbs Free Energy 0.184810 Eh
Sum of electronic and zero-point Energies -803.194767 Eh
Sum of electronic and thermal Energies -803.180342 Eh
Sum of electronic and thermal Enthalpies -803.179398 Eh
Sum of electronic and thermal Free Energies -803.238449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1094 -1.4003 0.0356 2.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2329 -100.8588 -101.0405 -4.6603 0.0585 0.6020

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