GENERAL INFO

Title: 000150294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100048
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: -952.545494577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4826 2.9107 0.1951 4.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3168 -107.1675 -119.5055 -9.2235 -0.7826 0.6873

JOB |

Energies

Energy Value Units
SCF Done: -952.545477510 Eh
Zero-point correction 0.214798 Eh
Thermal correction to Energy 0.230862 Eh
Thermal correction to Enthalpy 0.231806 Eh
Thermal correction to Gibbs Free Energy 0.171091 Eh
Sum of electronic and zero-point Energies -952.330679 Eh
Sum of electronic and thermal Energies -952.314616 Eh
Sum of electronic and thermal Enthalpies -952.313671 Eh
Sum of electronic and thermal Free Energies -952.374386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5212 2.8706 -0.0076 4.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9151 -106.8880 -119.5415 9.0665 -0.0236 0.2088

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