GENERAL INFO

Title: 000089216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58219
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: -781.672879092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5848 -1.6527 -5.6892 5.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7133 -96.9973 -93.3267 -4.7626 0.4028 0.9089

JOB |

Energies

Energy Value Units
SCF Done: -781.672896240 Eh
Zero-point correction 0.225027 Eh
Thermal correction to Energy 0.241192 Eh
Thermal correction to Enthalpy 0.242136 Eh
Thermal correction to Gibbs Free Energy 0.178925 Eh
Sum of electronic and zero-point Energies -781.447870 Eh
Sum of electronic and thermal Energies -781.431704 Eh
Sum of electronic and thermal Enthalpies -781.430760 Eh
Sum of electronic and thermal Free Energies -781.493971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2109 -1.3284 5.7991 5.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8843 -96.1778 -94.1621 5.7174 2.4705 -0.3840

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