GENERAL INFO

Title: 000003220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2085
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: -952.571605244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3221 -2.2757 -0.0427 3.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9145 -119.5041 -116.7340 8.1503 0.0306 -0.0647

JOB |

Energies

Energy Value Units
SCF Done: -952.571608385 Eh
Zero-point correction 0.213839 Eh
Thermal correction to Energy 0.230306 Eh
Thermal correction to Enthalpy 0.231250 Eh
Thermal correction to Gibbs Free Energy 0.169775 Eh
Sum of electronic and zero-point Energies -952.357769 Eh
Sum of electronic and thermal Energies -952.341302 Eh
Sum of electronic and thermal Enthalpies -952.340358 Eh
Sum of electronic and thermal Free Energies -952.401833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3025 -2.2960 0.0050 3.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7884 -119.5314 -116.7329 -7.8106 0.0188 -0.0013

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