GENERAL INFO

Title: 000167662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 5
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: -840.762997460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3407 -0.6050 -4.4974 4.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9271 -89.6450 -105.3622 7.4327 8.8124 3.9673

JOB |

Energies

Energy Value Units
SCF Done: -840.762985084 Eh
Zero-point correction 0.240881 Eh
Thermal correction to Energy 0.257447 Eh
Thermal correction to Enthalpy 0.258391 Eh
Thermal correction to Gibbs Free Energy 0.194594 Eh
Sum of electronic and zero-point Energies -840.522105 Eh
Sum of electronic and thermal Energies -840.505538 Eh
Sum of electronic and thermal Enthalpies -840.504594 Eh
Sum of electronic and thermal Free Energies -840.568391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2495 2.9374 -3.4931 4.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8933 -91.7143 -105.1004 9.5520 -3.2839 5.1636

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