GENERAL INFO

Title: 000115534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89965
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: -763.043381146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4155 0.5841 -0.0484 1.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5833 -93.1150 -104.5890 -4.4523 0.6716 -1.9242

JOB |

Energies

Energy Value Units
SCF Done: -763.043372272 Eh
Zero-point correction 0.263006 Eh
Thermal correction to Energy 0.278400 Eh
Thermal correction to Enthalpy 0.279345 Eh
Thermal correction to Gibbs Free Energy 0.220374 Eh
Sum of electronic and zero-point Energies -762.780366 Eh
Sum of electronic and thermal Energies -762.764972 Eh
Sum of electronic and thermal Enthalpies -762.764028 Eh
Sum of electronic and thermal Free Energies -762.822999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4897 -0.3481 0.0781 1.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9932 -91.9631 -104.5446 -2.8723 0.5272 -2.1420

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