GENERAL INFO

Title: 000237772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144256
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: -917.804632595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1168 -2.6202 4.8404 5.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7186 -112.8271 -117.1643 -1.6195 -1.4936 -7.2603

JOB |

Energies

Energy Value Units
SCF Done: -917.804631235 Eh
Zero-point correction 0.259116 Eh
Thermal correction to Energy 0.277218 Eh
Thermal correction to Enthalpy 0.278162 Eh
Thermal correction to Gibbs Free Energy 0.211601 Eh
Sum of electronic and zero-point Energies -917.545515 Eh
Sum of electronic and thermal Energies -917.527414 Eh
Sum of electronic and thermal Enthalpies -917.526470 Eh
Sum of electronic and thermal Free Energies -917.593030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4024 2.1842 -5.1592 5.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7704 -111.3399 -110.9323 7.6911 4.9434 -5.5845

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