GENERAL INFO

Title: 000020738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -764.415682171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6086 -1.5702 0.3926 3.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9709 -86.4293 -101.0284 5.3303 -1.0458 3.9750

JOB |

Energies

Energy Value Units
SCF Done: -764.415675358 Eh
Zero-point correction 0.211907 Eh
Thermal correction to Energy 0.227880 Eh
Thermal correction to Enthalpy 0.228824 Eh
Thermal correction to Gibbs Free Energy 0.166466 Eh
Sum of electronic and zero-point Energies -764.203768 Eh
Sum of electronic and thermal Energies -764.187796 Eh
Sum of electronic and thermal Enthalpies -764.186851 Eh
Sum of electronic and thermal Free Energies -764.249210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5757 1.6064 -0.4594 3.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4539 -87.0267 -100.5335 -5.7812 1.3752 4.7493

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