GENERAL INFO

Title: 000102473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82013
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: -840.324213826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2198 -0.5911 0.7034 1.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5827 -106.9047 -115.1918 4.6977 3.1162 2.9723

JOB |

Energies

Energy Value Units
SCF Done: -840.324275286 Eh
Zero-point correction 0.295701 Eh
Thermal correction to Energy 0.313518 Eh
Thermal correction to Enthalpy 0.314462 Eh
Thermal correction to Gibbs Free Energy 0.249401 Eh
Sum of electronic and zero-point Energies -840.028574 Eh
Sum of electronic and thermal Energies -840.010757 Eh
Sum of electronic and thermal Enthalpies -840.009813 Eh
Sum of electronic and thermal Free Energies -840.074874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2112 -0.4482 -0.8162 1.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4102 -106.2185 -116.0691 -5.1908 2.0916 -1.2519

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