GENERAL INFO

Title: 000282991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180577
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: -765.650769873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1688 -2.2992 0.3313 2.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7867 -94.4906 -95.1219 0.9966 2.3004 2.8060

JOB |

Energies

Energy Value Units
SCF Done: -765.650767644 Eh
Zero-point correction 0.235981 Eh
Thermal correction to Energy 0.252383 Eh
Thermal correction to Enthalpy 0.253327 Eh
Thermal correction to Gibbs Free Energy 0.190083 Eh
Sum of electronic and zero-point Energies -765.414786 Eh
Sum of electronic and thermal Energies -765.398385 Eh
Sum of electronic and thermal Enthalpies -765.397440 Eh
Sum of electronic and thermal Free Energies -765.460685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1770 2.2795 0.4249 2.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5556 -94.2276 -95.7937 1.3337 -1.7780 -2.7427

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