GENERAL INFO

Title: 000125765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -688.212387743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1238 -1.0644 -0.3125 1.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5060 -73.2062 -83.1460 -1.8380 6.8020 -7.0486

JOB |

Energies

Energy Value Units
SCF Done: -688.212385497 Eh
Zero-point correction 0.202781 Eh
Thermal correction to Energy 0.215923 Eh
Thermal correction to Enthalpy 0.216867 Eh
Thermal correction to Gibbs Free Energy 0.162393 Eh
Sum of electronic and zero-point Energies -688.009605 Eh
Sum of electronic and thermal Energies -687.996463 Eh
Sum of electronic and thermal Enthalpies -687.995518 Eh
Sum of electronic and thermal Free Energies -688.049992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0249 -1.0747 0.3001 1.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9746 -73.6143 -83.0862 1.3656 7.7182 6.1327

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