GENERAL INFO

Title: 000250650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O4
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: -802.491187690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5815 5.4035 2.6567 6.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0094 -102.3100 -100.8843 -0.4796 4.2440 -6.9471

JOB |

Energies

Energy Value Units
SCF Done: -802.491173589 Eh
Zero-point correction 0.220800 Eh
Thermal correction to Energy 0.236293 Eh
Thermal correction to Enthalpy 0.237237 Eh
Thermal correction to Gibbs Free Energy 0.175106 Eh
Sum of electronic and zero-point Energies -802.270374 Eh
Sum of electronic and thermal Energies -802.254880 Eh
Sum of electronic and thermal Enthalpies -802.253936 Eh
Sum of electronic and thermal Free Energies -802.316067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1977 -5.9113 1.5409 6.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9765 -104.3525 -97.4144 -0.8177 -3.4203 5.0943

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