GENERAL INFO

Title: 000022159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -839.035285081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2077 1.5553 -2.7399 3.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5820 -103.0584 -110.1106 1.2523 9.8685 -2.6257

JOB |

Energies

Energy Value Units
SCF Done: -839.035275164 Eh
Zero-point correction 0.266289 Eh
Thermal correction to Energy 0.285739 Eh
Thermal correction to Enthalpy 0.286683 Eh
Thermal correction to Gibbs Free Energy 0.215229 Eh
Sum of electronic and zero-point Energies -838.768986 Eh
Sum of electronic and thermal Energies -838.749536 Eh
Sum of electronic and thermal Enthalpies -838.748592 Eh
Sum of electronic and thermal Free Energies -838.820046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2372 1.3344 -2.8308 3.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4577 -103.1844 -109.9913 0.3055 8.5005 -3.6199

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