GENERAL INFO

Title: 000121124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 3 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1048.29934132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5866 -4.7867 5.0297 19.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2978 -120.0532 -111.7987 -6.7490 -5.0932 -2.6658

JOB |

Energies

Energy Value Units
SCF Done: -1048.29937141 Eh
Zero-point correction 0.365106 Eh
Thermal correction to Energy 0.386239 Eh
Thermal correction to Enthalpy 0.387183 Eh
Thermal correction to Gibbs Free Energy 0.312833 Eh
Sum of electronic and zero-point Energies -1047.934266 Eh
Sum of electronic and thermal Energies -1047.913132 Eh
Sum of electronic and thermal Enthalpies -1047.912188 Eh
Sum of electronic and thermal Free Energies -1047.986538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6223 6.1589 2.2791 18.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5114 -113.9699 -115.9937 -5.3393 8.4012 4.1705

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