GENERAL INFO

Title: 000076431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -917.783658710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1795 -0.3434 -0.3351 0.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9962 -115.1348 -113.8403 2.9845 0.8830 0.2292

JOB |

Energies

Energy Value Units
SCF Done: -917.783638883 Eh
Zero-point correction 0.257759 Eh
Thermal correction to Energy 0.276303 Eh
Thermal correction to Enthalpy 0.277247 Eh
Thermal correction to Gibbs Free Energy 0.207881 Eh
Sum of electronic and zero-point Energies -917.525880 Eh
Sum of electronic and thermal Energies -917.507336 Eh
Sum of electronic and thermal Enthalpies -917.506391 Eh
Sum of electronic and thermal Free Energies -917.575758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1613 -0.3114 -0.3733 0.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8815 -115.2199 -113.8596 2.3188 -0.2839 -0.0011

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