GENERAL INFO

Title: 000182679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 4
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: -916.676280907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4758 -0.1511 -0.0340 2.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3365 -100.6296 -120.2694 15.6664 0.8912 1.0224

JOB |

Energies

Energy Value Units
SCF Done: -916.676323167 Eh
Zero-point correction 0.239327 Eh
Thermal correction to Energy 0.255676 Eh
Thermal correction to Enthalpy 0.256620 Eh
Thermal correction to Gibbs Free Energy 0.194897 Eh
Sum of electronic and zero-point Energies -916.436997 Eh
Sum of electronic and thermal Energies -916.420647 Eh
Sum of electronic and thermal Enthalpies -916.419703 Eh
Sum of electronic and thermal Free Energies -916.481426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4581 0.3329 0.0067 2.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6150 -102.8803 -120.3215 16.4333 0.0385 -0.0229

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