GENERAL INFO

Title: 000161464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1085.08955860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1630 -6.6535 -2.9881 8.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0745 -122.9344 -127.4104 -6.3559 -0.1605 -4.6875

JOB |

Energies

Energy Value Units
SCF Done: -1085.08956538 Eh
Zero-point correction 0.344933 Eh
Thermal correction to Energy 0.369625 Eh
Thermal correction to Enthalpy 0.370569 Eh
Thermal correction to Gibbs Free Energy 0.286302 Eh
Sum of electronic and zero-point Energies -1084.744632 Eh
Sum of electronic and thermal Energies -1084.719940 Eh
Sum of electronic and thermal Enthalpies -1084.718996 Eh
Sum of electronic and thermal Free Energies -1084.803263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4182 6.4678 -2.9430 8.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4491 -123.3235 -127.0583 -4.7231 -0.1977 4.3462

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