GENERAL INFO

Title: 000036085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 O 3
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: -998.477031086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4382 4.2741 1.1717 4.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6078 -132.9977 -136.3287 1.3050 -2.9283 -1.4024

JOB |

Energies

Energy Value Units
SCF Done: -998.476952970 Eh
Zero-point correction 0.427478 Eh
Thermal correction to Energy 0.452805 Eh
Thermal correction to Enthalpy 0.453750 Eh
Thermal correction to Gibbs Free Energy 0.367867 Eh
Sum of electronic and zero-point Energies -998.049475 Eh
Sum of electronic and thermal Energies -998.024148 Eh
Sum of electronic and thermal Enthalpies -998.023203 Eh
Sum of electronic and thermal Free Energies -998.109086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8041 4.2211 -0.7965 4.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8270 -134.5653 -135.9747 0.7195 -2.2046 1.0881

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