GENERAL INFO

Title: 000096769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 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: -915.462424642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4385 -0.2616 -0.0794 3.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4016 -101.1593 -117.7946 0.8286 0.1272 1.0846

JOB |

Energies

Energy Value Units
SCF Done: -915.462413072 Eh
Zero-point correction 0.218811 Eh
Thermal correction to Energy 0.233164 Eh
Thermal correction to Enthalpy 0.234108 Eh
Thermal correction to Gibbs Free Energy 0.176898 Eh
Sum of electronic and zero-point Energies -915.243602 Eh
Sum of electronic and thermal Energies -915.229249 Eh
Sum of electronic and thermal Enthalpies -915.228305 Eh
Sum of electronic and thermal Free Energies -915.285515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4435 0.1989 0.0424 3.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3302 -101.1120 -117.8609 -0.9811 -0.1619 -0.0117

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