GENERAL INFO

Title: 000101186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 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: -781.655869145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9568 -1.5529 -1.1268 2.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2439 -86.3511 -97.2566 2.6915 4.5022 -2.6487

JOB |

Energies

Energy Value Units
SCF Done: -781.655861939 Eh
Zero-point correction 0.226006 Eh
Thermal correction to Energy 0.241936 Eh
Thermal correction to Enthalpy 0.242881 Eh
Thermal correction to Gibbs Free Energy 0.179738 Eh
Sum of electronic and zero-point Energies -781.429856 Eh
Sum of electronic and thermal Energies -781.413926 Eh
Sum of electronic and thermal Enthalpies -781.412981 Eh
Sum of electronic and thermal Free Energies -781.476124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8400 -1.7299 1.0640 2.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3514 -87.1390 -96.9873 -3.0764 3.9511 3.4493

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