GENERAL INFO

Title: 000222001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO4
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: -858.829312365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1686 4.6925 2.3123 5.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6593 -109.5863 -104.9594 19.0797 7.3502 -4.6991

JOB |

Energies

Energy Value Units
SCF Done: -858.829350114 Eh
Zero-point correction 0.259018 Eh
Thermal correction to Energy 0.275662 Eh
Thermal correction to Enthalpy 0.276606 Eh
Thermal correction to Gibbs Free Energy 0.212594 Eh
Sum of electronic and zero-point Energies -858.570332 Eh
Sum of electronic and thermal Energies -858.553688 Eh
Sum of electronic and thermal Enthalpies -858.552744 Eh
Sum of electronic and thermal Free Energies -858.616756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2737 -2.3372 -4.6525 5.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0819 -103.2732 -111.9042 7.9195 17.2279 -3.3669

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