GENERAL INFO

Title: 000148730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -953.736725050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2431 -2.7497 0.0053 4.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6453 -119.3619 -115.5609 -3.3775 1.0589 0.3371

JOB |

Energies

Energy Value Units
SCF Done: -953.736726383 Eh
Zero-point correction 0.235460 Eh
Thermal correction to Energy 0.253481 Eh
Thermal correction to Enthalpy 0.254425 Eh
Thermal correction to Gibbs Free Energy 0.186975 Eh
Sum of electronic and zero-point Energies -953.501267 Eh
Sum of electronic and thermal Energies -953.483246 Eh
Sum of electronic and thermal Enthalpies -953.482302 Eh
Sum of electronic and thermal Free Energies -953.549751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2272 -2.7650 0.1386 4.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7845 -119.0451 -115.6189 4.0609 0.3017 -0.1699

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