GENERAL INFO

Title: 000191051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -907.286558632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9330 2.2825 -0.0067 2.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4046 -127.8049 -128.8060 4.1736 1.0485 -6.4921

JOB |

Energies

Energy Value Units
SCF Done: -907.286479874 Eh
Zero-point correction 0.437618 Eh
Thermal correction to Energy 0.459623 Eh
Thermal correction to Enthalpy 0.460567 Eh
Thermal correction to Gibbs Free Energy 0.385435 Eh
Sum of electronic and zero-point Energies -906.848861 Eh
Sum of electronic and thermal Energies -906.826857 Eh
Sum of electronic and thermal Enthalpies -906.825913 Eh
Sum of electronic and thermal Free Energies -906.901045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8561 2.2892 0.5106 2.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0568 -126.9234 -129.6114 4.7291 0.5470 -5.6405

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