GENERAL INFO

Title: 000245863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O
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: -846.980894587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1387 -2.4087 1.0443 2.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8214 -123.3293 -121.5008 -1.4472 -4.2824 0.0421

JOB |

Energies

Energy Value Units
SCF Done: -846.980849087 Eh
Zero-point correction 0.403055 Eh
Thermal correction to Energy 0.422152 Eh
Thermal correction to Enthalpy 0.423096 Eh
Thermal correction to Gibbs Free Energy 0.353152 Eh
Sum of electronic and zero-point Energies -846.577794 Eh
Sum of electronic and thermal Energies -846.558697 Eh
Sum of electronic and thermal Enthalpies -846.557753 Eh
Sum of electronic and thermal Free Energies -846.627697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1825 -2.4271 0.9480 2.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2663 -123.5661 -121.6105 -1.3643 -4.0937 -0.2415

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