GENERAL INFO

Title: 000092870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 O 2
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: -920.962683305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8242 -3.9814 0.8485 4.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0003 -139.5363 -122.0105 -5.4153 -1.6830 -1.2766

JOB |

Energies

Energy Value Units
SCF Done: -920.962843119 Eh
Zero-point correction 0.381684 Eh
Thermal correction to Energy 0.402684 Eh
Thermal correction to Enthalpy 0.403628 Eh
Thermal correction to Gibbs Free Energy 0.330617 Eh
Sum of electronic and zero-point Energies -920.581159 Eh
Sum of electronic and thermal Energies -920.560159 Eh
Sum of electronic and thermal Enthalpies -920.559215 Eh
Sum of electronic and thermal Free Energies -920.632226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2509 2.3716 -1.0293 4.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8661 -128.3212 -122.1133 -1.0494 1.0533 1.1966

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