GENERAL INFO

Title: 000128797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -840.508484368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6400 -4.0515 -0.1630 6.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8428 -91.5989 -105.8529 14.4190 1.8212 0.5414

JOB |

Energies

Energy Value Units
SCF Done: -840.508462785 Eh
Zero-point correction 0.225505 Eh
Thermal correction to Energy 0.241908 Eh
Thermal correction to Enthalpy 0.242852 Eh
Thermal correction to Gibbs Free Energy 0.181526 Eh
Sum of electronic and zero-point Energies -840.282957 Eh
Sum of electronic and thermal Energies -840.266555 Eh
Sum of electronic and thermal Enthalpies -840.265611 Eh
Sum of electronic and thermal Free Energies -840.326937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4431 -4.3156 0.0210 6.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9996 -92.7476 -105.8935 14.6945 -0.0014 0.0521

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