GENERAL INFO

Title: 000113638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87496
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: -953.718546449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6965 -2.3578 -0.7357 4.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4741 -132.7772 -109.6867 -11.7895 -7.4608 1.7838

JOB |

Energies

Energy Value Units
SCF Done: -953.718510747 Eh
Zero-point correction 0.236425 Eh
Thermal correction to Energy 0.253521 Eh
Thermal correction to Enthalpy 0.254465 Eh
Thermal correction to Gibbs Free Energy 0.190350 Eh
Sum of electronic and zero-point Energies -953.482086 Eh
Sum of electronic and thermal Energies -953.464989 Eh
Sum of electronic and thermal Enthalpies -953.464045 Eh
Sum of electronic and thermal Free Energies -953.528160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6507 2.5264 -0.2346 4.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2515 -127.9376 -114.1246 14.4448 2.0688 9.0955

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