GENERAL INFO

Title: 000290367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O
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: -730.415557253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4104 -1.0812 -1.3087 2.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8390 -100.2764 -99.7829 -2.3210 2.5892 3.2413

JOB |

Energies

Energy Value Units
SCF Done: -730.415490819 Eh
Zero-point correction 0.339206 Eh
Thermal correction to Energy 0.355845 Eh
Thermal correction to Enthalpy 0.356789 Eh
Thermal correction to Gibbs Free Energy 0.293244 Eh
Sum of electronic and zero-point Energies -730.076285 Eh
Sum of electronic and thermal Energies -730.059646 Eh
Sum of electronic and thermal Enthalpies -730.058702 Eh
Sum of electronic and thermal Free Energies -730.122247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4946 1.1348 1.0867 2.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3314 -99.9811 -100.5194 2.2259 -2.8460 3.3110

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