GENERAL INFO

Title: 000177933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 O 2
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: -860.895692535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8937 2.9694 2.1144 4.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0546 -114.0093 -127.7162 0.0673 4.3402 1.4379

JOB |

Energies

Energy Value Units
SCF Done: -860.895613525 Eh
Zero-point correction 0.361966 Eh
Thermal correction to Energy 0.380198 Eh
Thermal correction to Enthalpy 0.381142 Eh
Thermal correction to Gibbs Free Energy 0.313340 Eh
Sum of electronic and zero-point Energies -860.533648 Eh
Sum of electronic and thermal Energies -860.515415 Eh
Sum of electronic and thermal Enthalpies -860.514471 Eh
Sum of electronic and thermal Free Energies -860.582274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4916 2.5702 2.9747 4.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0952 -126.2026 -112.5215 -4.2722 4.3032 4.0518

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