GENERAL INFO

Title: 000056181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 5
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: -932.911187616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2902 2.8384 -3.0809 4.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6145 -121.0977 -103.6678 -8.1664 -4.1808 5.2471

JOB |

Energies

Energy Value Units
SCF Done: -932.911174575 Eh
Zero-point correction 0.240812 Eh
Thermal correction to Energy 0.258942 Eh
Thermal correction to Enthalpy 0.259886 Eh
Thermal correction to Gibbs Free Energy 0.192758 Eh
Sum of electronic and zero-point Energies -932.670362 Eh
Sum of electronic and thermal Energies -932.652233 Eh
Sum of electronic and thermal Enthalpies -932.651289 Eh
Sum of electronic and thermal Free Energies -932.718416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1923 2.8337 3.1556 4.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1591 -119.8093 -104.2387 8.9120 -3.7137 -5.8528

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