GENERAL INFO

Title: 000195703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3 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: -896.811789497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4783 -1.3254 1.3092 7.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0146 -121.9239 -101.7015 7.4727 -0.6991 -1.2200

JOB |

Energies

Energy Value Units
SCF Done: -896.811679344 Eh
Zero-point correction 0.331738 Eh
Thermal correction to Energy 0.353080 Eh
Thermal correction to Enthalpy 0.354025 Eh
Thermal correction to Gibbs Free Energy 0.279672 Eh
Sum of electronic and zero-point Energies -896.479941 Eh
Sum of electronic and thermal Energies -896.458599 Eh
Sum of electronic and thermal Enthalpies -896.457655 Eh
Sum of electronic and thermal Free Energies -896.532007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2948 -0.7003 2.3857 7.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5900 -105.6979 -119.1173 2.2452 -3.2708 8.6892

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