GENERAL INFO

Title: 000105731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -962.560198099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1338 0.0048 0.2095 0.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7130 -117.9551 -137.9684 6.3341 -0.6194 2.3338

JOB |

Energies

Energy Value Units
SCF Done: -962.560182024 Eh
Zero-point correction 0.452040 Eh
Thermal correction to Energy 0.476655 Eh
Thermal correction to Enthalpy 0.477599 Eh
Thermal correction to Gibbs Free Energy 0.396115 Eh
Sum of electronic and zero-point Energies -962.108142 Eh
Sum of electronic and thermal Energies -962.083527 Eh
Sum of electronic and thermal Enthalpies -962.082583 Eh
Sum of electronic and thermal Free Energies -962.164067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1366 0.0141 0.2076 0.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4355 -118.9483 -138.3750 6.1106 -1.2987 0.1807

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