GENERAL INFO

Title: 000184426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 4
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: -955.898391090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7318 0.2992 0.5310 0.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1948 -115.9739 -124.1897 7.0640 -1.6214 -5.6202

JOB |

Energies

Energy Value Units
SCF Done: -955.898315757 Eh
Zero-point correction 0.266543 Eh
Thermal correction to Energy 0.284907 Eh
Thermal correction to Enthalpy 0.285851 Eh
Thermal correction to Gibbs Free Energy 0.216710 Eh
Sum of electronic and zero-point Energies -955.631772 Eh
Sum of electronic and thermal Energies -955.613409 Eh
Sum of electronic and thermal Enthalpies -955.612464 Eh
Sum of electronic and thermal Free Energies -955.681605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7737 -0.0479 0.5531 0.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2989 -115.7261 -126.6378 0.5664 -2.4434 -2.7187

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