GENERAL INFO

Title: 000124869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -952.556471522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0861 -0.5125 -1.7374 5.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6557 -130.5807 -117.6328 11.4086 -7.3676 3.5336

JOB |

Energies

Energy Value Units
SCF Done: -952.556467308 Eh
Zero-point correction 0.215315 Eh
Thermal correction to Energy 0.230947 Eh
Thermal correction to Enthalpy 0.231891 Eh
Thermal correction to Gibbs Free Energy 0.172607 Eh
Sum of electronic and zero-point Energies -952.341152 Eh
Sum of electronic and thermal Energies -952.325521 Eh
Sum of electronic and thermal Enthalpies -952.324576 Eh
Sum of electronic and thermal Free Energies -952.383861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0011 -0.8943 -1.8260 5.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9313 -128.5832 -117.6893 14.9790 -6.7060 3.0253

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