GENERAL INFO

Title: 000231140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O3
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: -841.488077395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7213 0.3182 -1.1234 1.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8962 -114.0532 -110.4888 -1.0984 2.8380 1.2407

JOB |

Energies

Energy Value Units
SCF Done: -841.488109438 Eh
Zero-point correction 0.234096 Eh
Thermal correction to Energy 0.249940 Eh
Thermal correction to Enthalpy 0.250884 Eh
Thermal correction to Gibbs Free Energy 0.189293 Eh
Sum of electronic and zero-point Energies -841.254013 Eh
Sum of electronic and thermal Energies -841.238170 Eh
Sum of electronic and thermal Enthalpies -841.237225 Eh
Sum of electronic and thermal Free Energies -841.298816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7286 0.6613 -0.9565 1.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0422 -114.4704 -110.0090 -2.6196 2.3064 -0.1342

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