GENERAL INFO

Title: 000244608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4
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: -917.780909874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7777 1.7456 0.3708 1.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5944 -112.6651 -118.7966 4.6448 1.5484 -0.6358

JOB |

Energies

Energy Value Units
SCF Done: -917.780799204 Eh
Zero-point correction 0.262642 Eh
Thermal correction to Energy 0.278083 Eh
Thermal correction to Enthalpy 0.279027 Eh
Thermal correction to Gibbs Free Energy 0.217224 Eh
Sum of electronic and zero-point Energies -917.518157 Eh
Sum of electronic and thermal Energies -917.502716 Eh
Sum of electronic and thermal Enthalpies -917.501772 Eh
Sum of electronic and thermal Free Energies -917.563575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5166 -1.2874 -1.3669 1.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0253 -113.4305 -118.4709 -3.7582 0.8393 1.7622

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