GENERAL INFO

Title: 000056323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36550
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: -840.276633327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0623 -3.3881 5.3780 7.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9642 -111.6899 -110.8665 -8.3259 6.1944 4.7308

JOB |

Energies

Energy Value Units
SCF Done: -840.276629520 Eh
Zero-point correction 0.292045 Eh
Thermal correction to Energy 0.311491 Eh
Thermal correction to Enthalpy 0.312436 Eh
Thermal correction to Gibbs Free Energy 0.242386 Eh
Sum of electronic and zero-point Energies -839.984585 Eh
Sum of electronic and thermal Energies -839.965138 Eh
Sum of electronic and thermal Enthalpies -839.964194 Eh
Sum of electronic and thermal Free Energies -840.034243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0374 -3.6628 5.2096 7.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6818 -111.9104 -110.6428 -8.5184 5.2495 4.6080

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