GENERAL INFO

Title: 000265708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O5
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: -991.764439042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2420 -3.7285 2.2943 6.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3564 -117.1843 -126.0453 -14.0034 11.1301 -1.5692

JOB |

Energies

Energy Value Units
SCF Done: -991.764390997 Eh
Zero-point correction 0.241675 Eh
Thermal correction to Energy 0.259430 Eh
Thermal correction to Enthalpy 0.260375 Eh
Thermal correction to Gibbs Free Energy 0.195162 Eh
Sum of electronic and zero-point Energies -991.522716 Eh
Sum of electronic and thermal Energies -991.504961 Eh
Sum of electronic and thermal Enthalpies -991.504016 Eh
Sum of electronic and thermal Free Energies -991.569229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4917 -4.7825 -1.8938 6.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7798 -121.3162 -126.7012 12.3644 2.1875 -2.0311

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