GENERAL INFO

Title: 000003994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -1013.29611531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4893 3.6933 -0.0111 5.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0943 -134.9189 -129.8897 35.2844 17.0302 -6.6708

JOB |

Energies

Energy Value Units
SCF Done: -1013.29608089 Eh
Zero-point correction 0.393471 Eh
Thermal correction to Energy 0.418239 Eh
Thermal correction to Enthalpy 0.419183 Eh
Thermal correction to Gibbs Free Energy 0.333593 Eh
Sum of electronic and zero-point Energies -1012.902610 Eh
Sum of electronic and thermal Energies -1012.877842 Eh
Sum of electronic and thermal Enthalpies -1012.876898 Eh
Sum of electronic and thermal Free Energies -1012.962488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5027 -3.6808 -0.0185 5.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5103 -135.3885 -130.6191 35.1472 -17.3366 7.4564

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