GENERAL INFO

Title: 000207894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123273
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: -896.771864905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3801 0.7398 -2.3288 3.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4683 -114.1703 -113.7526 -4.7147 -25.5929 2.0604

JOB |

Energies

Energy Value Units
SCF Done: -896.771891044 Eh
Zero-point correction 0.332869 Eh
Thermal correction to Energy 0.353502 Eh
Thermal correction to Enthalpy 0.354446 Eh
Thermal correction to Gibbs Free Energy 0.280559 Eh
Sum of electronic and zero-point Energies -896.439022 Eh
Sum of electronic and thermal Energies -896.418389 Eh
Sum of electronic and thermal Enthalpies -896.417445 Eh
Sum of electronic and thermal Free Energies -896.491332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1198 2.0753 1.6834 3.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7537 -119.8682 -114.0513 8.6527 16.0493 -2.4739

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