GENERAL INFO

Title: 000154331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -915.592322963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4297 -5.4120 -3.9516 7.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8033 -104.6176 -113.0425 -17.2810 13.1314 1.0737

JOB |

Energies

Energy Value Units
SCF Done: -915.592320681 Eh
Zero-point correction 0.228284 Eh
Thermal correction to Energy 0.245018 Eh
Thermal correction to Enthalpy 0.245962 Eh
Thermal correction to Gibbs Free Energy 0.184494 Eh
Sum of electronic and zero-point Energies -915.364036 Eh
Sum of electronic and thermal Energies -915.347303 Eh
Sum of electronic and thermal Enthalpies -915.346358 Eh
Sum of electronic and thermal Free Energies -915.407827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4608 5.5254 -3.7629 7.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3994 -105.3224 -113.9007 -17.7884 -13.3349 -1.1727

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