GENERAL INFO

Title: 000115548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 3
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: -763.042943147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5942 -0.9767 -0.7980 2.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2047 -97.0831 -99.1644 -1.7624 -1.4467 5.7294

JOB |

Energies

Energy Value Units
SCF Done: -763.043005097 Eh
Zero-point correction 0.262208 Eh
Thermal correction to Energy 0.277672 Eh
Thermal correction to Enthalpy 0.278616 Eh
Thermal correction to Gibbs Free Energy 0.221003 Eh
Sum of electronic and zero-point Energies -762.780797 Eh
Sum of electronic and thermal Energies -762.765333 Eh
Sum of electronic and thermal Enthalpies -762.764389 Eh
Sum of electronic and thermal Free Energies -762.822002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6275 1.0743 -0.5741 2.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2468 -95.0854 -101.3606 -2.1768 1.1623 -4.7859

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