GENERAL INFO

Title: 000018700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -845.810293477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6895 -3.1973 -1.3053 3.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9513 -129.6285 -121.7032 -2.0022 1.6737 -5.4209

JOB |

Energies

Energy Value Units
SCF Done: -845.810315249 Eh
Zero-point correction 0.380512 Eh
Thermal correction to Energy 0.398693 Eh
Thermal correction to Enthalpy 0.399638 Eh
Thermal correction to Gibbs Free Energy 0.333952 Eh
Sum of electronic and zero-point Energies -845.429803 Eh
Sum of electronic and thermal Energies -845.411622 Eh
Sum of electronic and thermal Enthalpies -845.410678 Eh
Sum of electronic and thermal Free Energies -845.476363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5084 3.1043 1.5825 3.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7448 -128.5150 -122.5797 0.4767 -2.3569 -5.8690

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