GENERAL INFO

Title: 000220864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O4
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: -688.302829409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3258 0.4906 1.9330 2.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6437 -84.4274 -70.8815 0.2497 -2.3792 0.9683

JOB |

Energies

Energy Value Units
SCF Done: -688.302793970 Eh
Zero-point correction 0.202513 Eh
Thermal correction to Energy 0.216770 Eh
Thermal correction to Enthalpy 0.217714 Eh
Thermal correction to Gibbs Free Energy 0.159874 Eh
Sum of electronic and zero-point Energies -688.100281 Eh
Sum of electronic and thermal Energies -688.086024 Eh
Sum of electronic and thermal Enthalpies -688.085080 Eh
Sum of electronic and thermal Free Energies -688.142920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0829 1.9889 0.3470 2.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0600 -70.1851 -84.2838 2.0712 0.2314 0.6656

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