GENERAL INFO

Title: 000108747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85781
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: -917.858039023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4213 3.4572 -0.3553 3.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9022 -114.7154 -118.2876 8.0423 -4.9360 -0.2933

JOB |

Energies

Energy Value Units
SCF Done: -917.858040217 Eh
Zero-point correction 0.260261 Eh
Thermal correction to Energy 0.278895 Eh
Thermal correction to Enthalpy 0.279840 Eh
Thermal correction to Gibbs Free Energy 0.211465 Eh
Sum of electronic and zero-point Energies -917.597780 Eh
Sum of electronic and thermal Energies -917.579145 Eh
Sum of electronic and thermal Enthalpies -917.578201 Eh
Sum of electronic and thermal Free Energies -917.646575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3894 3.4590 0.4517 3.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8080 -114.7105 -118.2176 -7.4661 -5.6133 0.2187

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