GENERAL INFO

Title: 000269942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174036
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: -840.260450465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3266 2.1706 0.4408 3.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5382 -93.3729 -106.5966 -1.9866 14.0936 -6.3110

JOB |

Energies

Energy Value Units
SCF Done: -840.260444729 Eh
Zero-point correction 0.295240 Eh
Thermal correction to Energy 0.313664 Eh
Thermal correction to Enthalpy 0.314608 Eh
Thermal correction to Gibbs Free Energy 0.248040 Eh
Sum of electronic and zero-point Energies -839.965205 Eh
Sum of electronic and thermal Energies -839.946781 Eh
Sum of electronic and thermal Enthalpies -839.945837 Eh
Sum of electronic and thermal Free Energies -840.012405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7033 1.5929 0.6887 3.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7871 -94.5508 -107.2330 -8.6548 13.4451 -1.4023

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