GENERAL INFO

Title: 000210113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122545
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: -823.784616288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4706 -0.0977 3.1169 3.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2965 -105.7414 -112.4492 2.0828 -3.7506 4.5984

JOB |

Energies

Energy Value Units
SCF Done: -823.784569654 Eh
Zero-point correction 0.360714 Eh
Thermal correction to Energy 0.380021 Eh
Thermal correction to Enthalpy 0.380965 Eh
Thermal correction to Gibbs Free Energy 0.311074 Eh
Sum of electronic and zero-point Energies -823.423855 Eh
Sum of electronic and thermal Energies -823.404549 Eh
Sum of electronic and thermal Enthalpies -823.403604 Eh
Sum of electronic and thermal Free Energies -823.473496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7377 0.1259 2.9763 3.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9919 -104.4656 -114.4916 -2.0114 -4.6236 2.4143

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