GENERAL INFO

Title: 000138592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71974
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: -917.840193568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9583 1.1667 0.5984 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8198 -104.1969 -110.1949 -7.4311 -9.5163 -1.5843

JOB |

Energies

Energy Value Units
SCF Done: -917.840246768 Eh
Zero-point correction 0.259308 Eh
Thermal correction to Energy 0.278179 Eh
Thermal correction to Enthalpy 0.279123 Eh
Thermal correction to Gibbs Free Energy 0.209151 Eh
Sum of electronic and zero-point Energies -917.580939 Eh
Sum of electronic and thermal Energies -917.562068 Eh
Sum of electronic and thermal Enthalpies -917.561124 Eh
Sum of electronic and thermal Free Energies -917.631096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8377 1.5193 -0.3293 3.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0007 -105.7128 -108.9407 8.0842 -8.4110 2.5502

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