GENERAL INFO

Title: 000021473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -840.225438183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3236 3.7085 1.1092 4.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9494 -88.0085 -105.9870 -3.2861 -0.0511 -3.6709

JOB |

Energies

Energy Value Units
SCF Done: -840.225409062 Eh
Zero-point correction 0.293305 Eh
Thermal correction to Energy 0.312710 Eh
Thermal correction to Enthalpy 0.313655 Eh
Thermal correction to Gibbs Free Energy 0.246004 Eh
Sum of electronic and zero-point Energies -839.932104 Eh
Sum of electronic and thermal Energies -839.912699 Eh
Sum of electronic and thermal Enthalpies -839.911755 Eh
Sum of electronic and thermal Free Energies -839.979405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4905 3.4878 -1.5332 4.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6460 -86.9249 -107.1017 3.5838 0.1576 1.7767

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