GENERAL INFO

Title: 000185228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111241
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: -841.459329007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6410 2.8558 -0.1772 2.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2959 -104.4300 -115.0146 5.9618 -3.1890 -1.3358

JOB |

Energies

Energy Value Units
SCF Done: -841.459303585 Eh
Zero-point correction 0.233588 Eh
Thermal correction to Energy 0.248536 Eh
Thermal correction to Enthalpy 0.249480 Eh
Thermal correction to Gibbs Free Energy 0.190658 Eh
Sum of electronic and zero-point Energies -841.225716 Eh
Sum of electronic and thermal Energies -841.210768 Eh
Sum of electronic and thermal Enthalpies -841.209824 Eh
Sum of electronic and thermal Free Energies -841.268645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3663 2.9093 -0.0060 2.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4728 -102.4499 -115.3480 -8.4429 -0.0161 0.0326

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