GENERAL INFO

Title: 000150720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 3
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: -841.442937203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1829 -1.8520 2.5385 4.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9420 -97.5307 -116.8387 -5.8379 10.9996 3.2537

JOB |

Energies

Energy Value Units
SCF Done: -841.442939304 Eh
Zero-point correction 0.235908 Eh
Thermal correction to Energy 0.250404 Eh
Thermal correction to Enthalpy 0.251348 Eh
Thermal correction to Gibbs Free Energy 0.195406 Eh
Sum of electronic and zero-point Energies -841.207031 Eh
Sum of electronic and thermal Energies -841.192535 Eh
Sum of electronic and thermal Enthalpies -841.191591 Eh
Sum of electronic and thermal Free Energies -841.247533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1369 1.9473 2.5242 4.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4213 -97.3630 -116.7522 -5.6132 -10.5302 -3.5006

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