GENERAL INFO

Title: 000135623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 5
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: -914.392703118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3070 0.5478 -0.3443 7.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4070 -102.8009 -109.9820 2.6440 6.0181 0.2439

JOB |

Energies

Energy Value Units
SCF Done: -914.392702681 Eh
Zero-point correction 0.208494 Eh
Thermal correction to Energy 0.224031 Eh
Thermal correction to Enthalpy 0.224975 Eh
Thermal correction to Gibbs Free Energy 0.164507 Eh
Sum of electronic and zero-point Energies -914.184209 Eh
Sum of electronic and thermal Energies -914.168672 Eh
Sum of electronic and thermal Enthalpies -914.167728 Eh
Sum of electronic and thermal Free Energies -914.228196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8889 2.5077 -0.2655 7.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5568 -101.1547 -109.8334 1.5353 5.4411 2.0589

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