GENERAL INFO

Title: 000138520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72043
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: -841.502093566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 6.0214 0.0005 6.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7369 -120.5052 -107.2056 -0.0126 -13.9705 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -841.502096704 Eh
Zero-point correction 0.234896 Eh
Thermal correction to Energy 0.250294 Eh
Thermal correction to Enthalpy 0.251238 Eh
Thermal correction to Gibbs Free Energy 0.189368 Eh
Sum of electronic and zero-point Energies -841.267201 Eh
Sum of electronic and thermal Energies -841.251803 Eh
Sum of electronic and thermal Enthalpies -841.250859 Eh
Sum of electronic and thermal Free Energies -841.312729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -6.0215 -0.0001 6.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6080 -119.8788 -107.3343 0.0049 13.9724 -0.0053

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