GENERAL INFO

Title: 000037464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26525
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: -907.273217852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9981 0.7482 -0.9057 2.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4485 -122.7088 -132.2689 -3.6867 -6.7234 -1.0352

JOB |

Energies

Energy Value Units
SCF Done: -907.273233738 Eh
Zero-point correction 0.435649 Eh
Thermal correction to Energy 0.458859 Eh
Thermal correction to Enthalpy 0.459803 Eh
Thermal correction to Gibbs Free Energy 0.379390 Eh
Sum of electronic and zero-point Energies -906.837585 Eh
Sum of electronic and thermal Energies -906.814375 Eh
Sum of electronic and thermal Enthalpies -906.813430 Eh
Sum of electronic and thermal Free Energies -906.893844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1926 0.6303 -0.4113 2.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4695 -124.7584 -130.6256 2.2682 -7.2529 2.8661

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