GENERAL INFO

Title: 000140626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72557
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: -915.401387863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 4.1463 -0.0103 4.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0244 -119.6042 -113.6183 -0.0173 6.2723 -0.0085

JOB |

Energies

Energy Value Units
SCF Done: -915.401408311 Eh
Zero-point correction 0.214065 Eh
Thermal correction to Energy 0.231219 Eh
Thermal correction to Enthalpy 0.232163 Eh
Thermal correction to Gibbs Free Energy 0.165650 Eh
Sum of electronic and zero-point Energies -915.187344 Eh
Sum of electronic and thermal Energies -915.170189 Eh
Sum of electronic and thermal Enthalpies -915.169245 Eh
Sum of electronic and thermal Free Energies -915.235758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -4.1462 0.0040 4.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4593 -119.8751 -114.1839 -0.0015 -4.0792 0.0297

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