GENERAL INFO

Title: 000263807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167399
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: -802.467488714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8931 1.3382 -0.4166 3.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4096 -93.1047 -103.1889 5.2454 8.5786 7.8418

JOB |

Energies

Energy Value Units
SCF Done: -802.467510446 Eh
Zero-point correction 0.220872 Eh
Thermal correction to Energy 0.236369 Eh
Thermal correction to Enthalpy 0.237314 Eh
Thermal correction to Gibbs Free Energy 0.176488 Eh
Sum of electronic and zero-point Energies -802.246639 Eh
Sum of electronic and thermal Energies -802.231141 Eh
Sum of electronic and thermal Enthalpies -802.230197 Eh
Sum of electronic and thermal Free Energies -802.291022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9350 0.3082 1.2746 3.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2291 -92.4468 -106.8158 -7.9527 2.0872 5.2063

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