GENERAL INFO

Title: 000231157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140308
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: -991.728855281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0273 1.1933 3.6107 3.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9264 -119.3219 -120.8825 -0.4949 1.8495 -1.2980

JOB |

Energies

Energy Value Units
SCF Done: -991.728847740 Eh
Zero-point correction 0.242991 Eh
Thermal correction to Energy 0.258737 Eh
Thermal correction to Enthalpy 0.259681 Eh
Thermal correction to Gibbs Free Energy 0.196772 Eh
Sum of electronic and zero-point Energies -991.485857 Eh
Sum of electronic and thermal Energies -991.470110 Eh
Sum of electronic and thermal Enthalpies -991.469166 Eh
Sum of electronic and thermal Free Energies -991.532076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6841 -3.8474 0.4933 3.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2719 -121.0645 -118.9764 -2.8159 0.0171 0.9452

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