GENERAL INFO

Title: 000235728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O5
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: -914.474417003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9365 -1.2673 -3.9656 4.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6025 -104.0874 -108.9188 9.7029 -5.7899 -8.1655

JOB |

Energies

Energy Value Units
SCF Done: -914.474492387 Eh
Zero-point correction 0.206942 Eh
Thermal correction to Energy 0.223674 Eh
Thermal correction to Enthalpy 0.224618 Eh
Thermal correction to Gibbs Free Energy 0.161678 Eh
Sum of electronic and zero-point Energies -914.267550 Eh
Sum of electronic and thermal Energies -914.250819 Eh
Sum of electronic and thermal Enthalpies -914.249875 Eh
Sum of electronic and thermal Free Energies -914.312815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9062 -4.1457 0.5115 4.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0066 -115.0059 -101.2294 1.6861 -7.1042 -2.4001

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