GENERAL INFO

Title: 000053848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -846.972768783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8937 -2.9693 2.1818 3.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9338 -117.3353 -127.7568 3.7815 -4.1723 1.1454

JOB |

Energies

Energy Value Units
SCF Done: -846.972793478 Eh
Zero-point correction 0.396642 Eh
Thermal correction to Energy 0.419096 Eh
Thermal correction to Enthalpy 0.420040 Eh
Thermal correction to Gibbs Free Energy 0.341584 Eh
Sum of electronic and zero-point Energies -846.576152 Eh
Sum of electronic and thermal Energies -846.553698 Eh
Sum of electronic and thermal Enthalpies -846.552754 Eh
Sum of electronic and thermal Free Energies -846.631209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8561 -2.7410 2.4759 3.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3048 -116.8598 -128.6358 2.5719 -3.5021 0.3463

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