GENERAL INFO

Title: 000254342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O5
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: -952.530431388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2298 -3.9790 -1.1066 5.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8028 -126.7263 -112.0935 15.9616 -17.1696 -1.7358

JOB |

Energies

Energy Value Units
SCF Done: -952.530460219 Eh
Zero-point correction 0.215245 Eh
Thermal correction to Energy 0.230915 Eh
Thermal correction to Enthalpy 0.231859 Eh
Thermal correction to Gibbs Free Energy 0.172600 Eh
Sum of electronic and zero-point Energies -952.315215 Eh
Sum of electronic and thermal Energies -952.299546 Eh
Sum of electronic and thermal Enthalpies -952.298601 Eh
Sum of electronic and thermal Free Energies -952.357860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2859 -2.7650 3.0077 5.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3401 -121.5253 -119.0618 -21.9385 -3.5078 6.3086

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