GENERAL INFO

Title: 000125571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65915
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: -914.460294055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3761 -1.9382 0.0014 2.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5610 -113.4917 -109.6883 -3.0171 0.0094 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -914.460293266 Eh
Zero-point correction 0.207751 Eh
Thermal correction to Energy 0.223243 Eh
Thermal correction to Enthalpy 0.224188 Eh
Thermal correction to Gibbs Free Energy 0.165374 Eh
Sum of electronic and zero-point Energies -914.252542 Eh
Sum of electronic and thermal Energies -914.237050 Eh
Sum of electronic and thermal Enthalpies -914.236106 Eh
Sum of electronic and thermal Free Energies -914.294919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3648 -1.9462 0.0014 2.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4620 -113.5033 -109.6883 -2.7826 0.0095 0.0146

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