GENERAL INFO

Title: 000036135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 O 1
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: -823.778631569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3470 1.7892 1.9473 2.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6695 -114.7160 -116.6054 -4.5273 1.6998 -2.1960

JOB |

Energies

Energy Value Units
SCF Done: -823.778615581 Eh
Zero-point correction 0.360207 Eh
Thermal correction to Energy 0.379911 Eh
Thermal correction to Enthalpy 0.380856 Eh
Thermal correction to Gibbs Free Energy 0.308363 Eh
Sum of electronic and zero-point Energies -823.418408 Eh
Sum of electronic and thermal Energies -823.398704 Eh
Sum of electronic and thermal Enthalpies -823.397760 Eh
Sum of electronic and thermal Free Energies -823.470253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4100 1.6396 -2.0632 2.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6416 -114.8000 -116.8397 3.9763 2.0016 2.1258

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