GENERAL INFO

Title: 000041691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27258
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: -915.371003063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0007 6.2879 6.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1353 -125.5247 -117.6257 -20.7499 0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -915.370864118 Eh
Zero-point correction 0.211639 Eh
Thermal correction to Energy 0.229467 Eh
Thermal correction to Enthalpy 0.230411 Eh
Thermal correction to Gibbs Free Energy 0.161849 Eh
Sum of electronic and zero-point Energies -915.159225 Eh
Sum of electronic and thermal Energies -915.141397 Eh
Sum of electronic and thermal Enthalpies -915.140453 Eh
Sum of electronic and thermal Free Energies -915.209016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -6.2878 -0.0002 6.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2849 -115.5235 -131.3790 -0.0033 -15.3575 0.0006

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