GENERAL INFO

Title: 000177751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104990
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: -840.547523844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8034 -0.9929 0.4697 4.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9695 -113.1024 -103.0770 -25.9584 1.0934 1.1796

JOB |

Energies

Energy Value Units
SCF Done: -840.547510608 Eh
Zero-point correction 0.226456 Eh
Thermal correction to Energy 0.241751 Eh
Thermal correction to Enthalpy 0.242695 Eh
Thermal correction to Gibbs Free Energy 0.184578 Eh
Sum of electronic and zero-point Energies -840.321055 Eh
Sum of electronic and thermal Energies -840.305759 Eh
Sum of electronic and thermal Enthalpies -840.304815 Eh
Sum of electronic and thermal Free Energies -840.362932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7948 1.0685 0.3824 4.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4495 -113.7660 -103.0272 -25.8809 -0.4490 -0.5929

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