GENERAL INFO

Title: 000213837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O3
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: -840.259771910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8496 -6.9865 -0.5857 7.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8128 -115.6296 -105.8784 -1.2060 -0.1479 2.3795

JOB |

Energies

Energy Value Units
SCF Done: -840.259778778 Eh
Zero-point correction 0.294486 Eh
Thermal correction to Energy 0.312411 Eh
Thermal correction to Enthalpy 0.313355 Eh
Thermal correction to Gibbs Free Energy 0.247205 Eh
Sum of electronic and zero-point Energies -839.965293 Eh
Sum of electronic and thermal Energies -839.947368 Eh
Sum of electronic and thermal Enthalpies -839.946424 Eh
Sum of electronic and thermal Free Energies -840.012574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7047 -6.8696 -1.5711 7.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4480 -117.1866 -105.4190 -1.1910 -2.0324 0.1607

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