GENERAL INFO

Title: 000111259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -962.958612431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3568 0.8122 -1.2544 12.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3632 -115.4316 -128.6341 -3.5232 -6.0250 -5.1022

JOB |

Energies

Energy Value Units
SCF Done: -962.958611359 Eh
Zero-point correction 0.463369 Eh
Thermal correction to Energy 0.489440 Eh
Thermal correction to Enthalpy 0.490385 Eh
Thermal correction to Gibbs Free Energy 0.406762 Eh
Sum of electronic and zero-point Energies -962.495242 Eh
Sum of electronic and thermal Energies -962.469171 Eh
Sum of electronic and thermal Enthalpies -962.468227 Eh
Sum of electronic and thermal Free Energies -962.551849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4229 -1.1364 -1.0798 12.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1969 -114.0106 -129.8327 -2.5160 7.2647 2.5223

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