GENERAL INFO

Title: 000218528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129460
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: -730.469709385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7566 -0.0025 -3.8323 4.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3756 -109.2368 -97.8792 -0.0059 -0.6031 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -730.469706310 Eh
Zero-point correction 0.335966 Eh
Thermal correction to Energy 0.354942 Eh
Thermal correction to Enthalpy 0.355886 Eh
Thermal correction to Gibbs Free Energy 0.285457 Eh
Sum of electronic and zero-point Energies -730.133740 Eh
Sum of electronic and thermal Energies -730.114764 Eh
Sum of electronic and thermal Enthalpies -730.113820 Eh
Sum of electronic and thermal Free Energies -730.184249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7667 -0.0013 -3.8277 4.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1265 -109.2368 -98.0673 -0.0011 -1.4611 0.0057

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