GENERAL INFO

Title: 000209109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123086
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: -915.422251914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1381 0.6896 -1.3825 4.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9017 -131.7154 -108.0814 -0.4977 2.7989 -6.7224

JOB |

Energies

Energy Value Units
SCF Done: -915.422257281 Eh
Zero-point correction 0.216967 Eh
Thermal correction to Energy 0.231696 Eh
Thermal correction to Enthalpy 0.232641 Eh
Thermal correction to Gibbs Free Energy 0.173626 Eh
Sum of electronic and zero-point Energies -915.205290 Eh
Sum of electronic and thermal Energies -915.190561 Eh
Sum of electronic and thermal Enthalpies -915.189617 Eh
Sum of electronic and thermal Free Energies -915.248632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1536 0.0300 1.5023 4.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4144 -132.7990 -107.0475 -1.1426 2.3551 -4.2153

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