GENERAL INFO

Title: 000149597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83024
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: -917.834516363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6607 4.6717 -0.0001 5.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2621 -102.0008 -119.2791 7.1186 -0.0010 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -917.834516321 Eh
Zero-point correction 0.260941 Eh
Thermal correction to Energy 0.278724 Eh
Thermal correction to Enthalpy 0.279668 Eh
Thermal correction to Gibbs Free Energy 0.213990 Eh
Sum of electronic and zero-point Energies -917.573576 Eh
Sum of electronic and thermal Energies -917.555792 Eh
Sum of electronic and thermal Enthalpies -917.554848 Eh
Sum of electronic and thermal Free Energies -917.620526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6609 -4.6716 0.0001 5.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7716 -102.9831 -119.2791 -6.9674 0.0013 0.0013

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