GENERAL INFO

Title: 000243256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O
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: -768.515721800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1199 1.0290 -3.3323 5.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9506 -110.1570 -118.0286 -0.2018 7.9754 1.8480

JOB |

Energies

Energy Value Units
SCF Done: -768.515821217 Eh
Zero-point correction 0.344029 Eh
Thermal correction to Energy 0.361639 Eh
Thermal correction to Enthalpy 0.362583 Eh
Thermal correction to Gibbs Free Energy 0.297941 Eh
Sum of electronic and zero-point Energies -768.171792 Eh
Sum of electronic and thermal Energies -768.154183 Eh
Sum of electronic and thermal Enthalpies -768.153238 Eh
Sum of electronic and thermal Free Energies -768.217880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3395 -3.2088 0.0891 5.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0191 -115.0776 -109.9167 7.7351 -0.1249 0.0647

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