GENERAL INFO

Title: 000121414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92539
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: -847.002702954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1837 0.9863 4.2012 4.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2117 -117.3444 -124.1513 -0.2776 -2.2975 -9.4351

JOB |

Energies

Energy Value Units
SCF Done: -847.002629953 Eh
Zero-point correction 0.398710 Eh
Thermal correction to Energy 0.419906 Eh
Thermal correction to Enthalpy 0.420850 Eh
Thermal correction to Gibbs Free Energy 0.344771 Eh
Sum of electronic and zero-point Energies -846.603920 Eh
Sum of electronic and thermal Energies -846.582724 Eh
Sum of electronic and thermal Enthalpies -846.581780 Eh
Sum of electronic and thermal Free Energies -846.657859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3464 0.5537 -4.2311 4.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1069 -115.4203 -126.4299 0.2826 -2.2744 8.6028

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