GENERAL INFO

Title: 000252342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O5
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: -992.998390010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.1909 -0.0005 1.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4927 -127.7198 -116.9636 0.0028 6.8498 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -992.998391820 Eh
Zero-point correction 0.264097 Eh
Thermal correction to Energy 0.283321 Eh
Thermal correction to Enthalpy 0.284265 Eh
Thermal correction to Gibbs Free Energy 0.210438 Eh
Sum of electronic and zero-point Energies -992.734295 Eh
Sum of electronic and thermal Energies -992.715071 Eh
Sum of electronic and thermal Enthalpies -992.714127 Eh
Sum of electronic and thermal Free Energies -992.787954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1909 0.0000 1.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8703 -127.3829 -116.5846 0.0005 -7.3597 -0.0005

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