GENERAL INFO

Title: 000143655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 O 5
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: -1086.24054525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5554 -2.7146 3.2737 4.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1487 -123.1548 -132.2436 -11.6831 10.7147 -0.0489

JOB |

Energies

Energy Value Units
SCF Done: -1086.24055259 Eh
Zero-point correction 0.366954 Eh
Thermal correction to Energy 0.391186 Eh
Thermal correction to Enthalpy 0.392130 Eh
Thermal correction to Gibbs Free Energy 0.311406 Eh
Sum of electronic and zero-point Energies -1085.873599 Eh
Sum of electronic and thermal Energies -1085.849367 Eh
Sum of electronic and thermal Enthalpies -1085.848423 Eh
Sum of electronic and thermal Free Energies -1085.929147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1571 3.8003 1.9815 4.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6515 -125.9301 -131.8322 -13.0749 -3.0235 -4.6972

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