GENERAL INFO

Title: 000080201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -727.570771307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3861 1.6380 -0.7501 1.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7822 -94.5854 -90.4828 7.3306 -4.1961 1.5247

JOB |

Energies

Energy Value Units
SCF Done: -727.570826296 Eh
Zero-point correction 0.230509 Eh
Thermal correction to Energy 0.245865 Eh
Thermal correction to Enthalpy 0.246810 Eh
Thermal correction to Gibbs Free Energy 0.187242 Eh
Sum of electronic and zero-point Energies -727.340317 Eh
Sum of electronic and thermal Energies -727.324961 Eh
Sum of electronic and thermal Enthalpies -727.324017 Eh
Sum of electronic and thermal Free Energies -727.383584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5026 -1.7733 -0.0024 1.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8464 -95.5679 -90.0585 -6.1787 -0.0088 -0.0032

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