GENERAL INFO

Title: 000277144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O5
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: -1123.21389312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0392 1.2595 8.9567 9.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2590 -127.4741 -137.0653 0.9641 -7.5134 -3.2285

JOB |

Energies

Energy Value Units
SCF Done: -1123.21388832 Eh
Zero-point correction 0.351556 Eh
Thermal correction to Energy 0.376425 Eh
Thermal correction to Enthalpy 0.377369 Eh
Thermal correction to Gibbs Free Energy 0.291269 Eh
Sum of electronic and zero-point Energies -1122.862332 Eh
Sum of electronic and thermal Energies -1122.837464 Eh
Sum of electronic and thermal Enthalpies -1122.836519 Eh
Sum of electronic and thermal Free Energies -1122.922619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3063 1.1592 -9.1061 9.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9472 -127.2359 -138.0304 0.8554 -10.2057 1.4948

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