GENERAL INFO

Title: 000048804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30078
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: -763.011383008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9294 -0.9478 -0.0219 1.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5282 -103.3623 -93.3457 0.5687 4.5535 5.0260

JOB |

Energies

Energy Value Units
SCF Done: -763.011315511 Eh
Zero-point correction 0.258336 Eh
Thermal correction to Energy 0.275996 Eh
Thermal correction to Enthalpy 0.276941 Eh
Thermal correction to Gibbs Free Energy 0.211925 Eh
Sum of electronic and zero-point Energies -762.752979 Eh
Sum of electronic and thermal Energies -762.735319 Eh
Sum of electronic and thermal Enthalpies -762.734375 Eh
Sum of electronic and thermal Free Energies -762.799390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9086 -0.8285 0.5008 1.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8269 -95.3958 -101.0587 2.9251 3.3309 6.6836

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