GENERAL INFO

Title: 000268869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.582772613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4576 2.4965 -0.6144 4.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6302 -82.5974 -97.5286 0.1739 -3.1144 -0.0511

JOB |

Energies

Energy Value Units
SCF Done: -765.582725036 Eh
Zero-point correction 0.235045 Eh
Thermal correction to Energy 0.251970 Eh
Thermal correction to Enthalpy 0.252914 Eh
Thermal correction to Gibbs Free Energy 0.189389 Eh
Sum of electronic and zero-point Energies -765.347681 Eh
Sum of electronic and thermal Energies -765.330755 Eh
Sum of electronic and thermal Enthalpies -765.329811 Eh
Sum of electronic and thermal Free Energies -765.393336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2739 -2.7161 0.6825 4.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1387 -82.4013 -96.9083 0.1596 3.5166 0.4912

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