GENERAL INFO

Title: 000072721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 5
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: -914.474139686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3900 -2.5493 -0.0110 6.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7246 -90.5029 -112.4259 5.3838 0.0624 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -914.474140113 Eh
Zero-point correction 0.208053 Eh
Thermal correction to Energy 0.223986 Eh
Thermal correction to Enthalpy 0.224930 Eh
Thermal correction to Gibbs Free Energy 0.165492 Eh
Sum of electronic and zero-point Energies -914.266087 Eh
Sum of electronic and thermal Energies -914.250154 Eh
Sum of electronic and thermal Enthalpies -914.249210 Eh
Sum of electronic and thermal Free Energies -914.308648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3926 2.5428 -0.0101 6.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9705 -90.6633 -112.4259 5.5966 -0.0601 0.0160

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