GENERAL INFO

Title: 000058767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -1049.48681863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.6445 -3.8111 0.1123 20.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
82.1230 -116.0366 -120.4573 21.7938 9.4466 -1.7462

JOB |

Energies

Energy Value Units
SCF Done: -1049.48686591 Eh
Zero-point correction 0.379560 Eh
Thermal correction to Energy 0.404695 Eh
Thermal correction to Enthalpy 0.405639 Eh
Thermal correction to Gibbs Free Energy 0.323228 Eh
Sum of electronic and zero-point Energies -1049.107306 Eh
Sum of electronic and thermal Energies -1049.082171 Eh
Sum of electronic and thermal Enthalpies -1049.081227 Eh
Sum of electronic and thermal Free Energies -1049.163638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.9887 -3.6984 -0.2040 20.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
76.9871 -115.9375 -121.1409 -20.3346 6.6083 1.7798

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