GENERAL INFO

Title: 000043181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -869.581031844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0520 5.8295 1.5185 13.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4525 -101.7015 -102.3007 -23.1363 -4.0238 4.3410

JOB |

Energies

Energy Value Units
SCF Done: -869.581029341 Eh
Zero-point correction 0.441893 Eh
Thermal correction to Energy 0.465522 Eh
Thermal correction to Enthalpy 0.466466 Eh
Thermal correction to Gibbs Free Energy 0.385525 Eh
Sum of electronic and zero-point Energies -869.139137 Eh
Sum of electronic and thermal Energies -869.115507 Eh
Sum of electronic and thermal Enthalpies -869.114563 Eh
Sum of electronic and thermal Free Energies -869.195504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9839 -3.5957 -1.3810 14.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4332 -108.1387 -101.8776 17.2799 6.0089 0.7000

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