GENERAL INFO

Title: 000173218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1002.45493621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5866 9.7946 -0.7109 12.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4904 -85.9899 -123.3723 20.8774 3.0998 -15.4914

JOB |

Energies

Energy Value Units
SCF Done: -1002.45477359 Eh
Zero-point correction 0.508192 Eh
Thermal correction to Energy 0.534732 Eh
Thermal correction to Enthalpy 0.535676 Eh
Thermal correction to Gibbs Free Energy 0.448674 Eh
Sum of electronic and zero-point Energies -1001.946581 Eh
Sum of electronic and thermal Energies -1001.920041 Eh
Sum of electronic and thermal Enthalpies -1001.919097 Eh
Sum of electronic and thermal Free Energies -1002.006099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5290 7.1003 2.2523 12.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7709 -93.9382 -125.7595 21.2158 8.5646 -7.6125

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