GENERAL INFO

Title: 000150297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -990.528666058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3574 6.5350 -1.1008 7.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7946 -134.9640 -121.2055 -19.3341 3.7070 1.4167

JOB |

Energies

Energy Value Units
SCF Done: -990.528679874 Eh
Zero-point correction 0.218597 Eh
Thermal correction to Energy 0.236494 Eh
Thermal correction to Enthalpy 0.237438 Eh
Thermal correction to Gibbs Free Energy 0.169663 Eh
Sum of electronic and zero-point Energies -990.310083 Eh
Sum of electronic and thermal Energies -990.292186 Eh
Sum of electronic and thermal Enthalpies -990.291242 Eh
Sum of electronic and thermal Free Energies -990.359016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4068 -6.6015 0.0236 7.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2784 -134.1681 -121.1419 19.0466 -0.0464 -0.1242

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