GENERAL INFO

Title: 000162669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 3
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: -1020.49107790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1436 -1.1155 2.0337 3.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0679 -134.6118 -138.9957 1.4973 5.2744 2.0727

JOB |

Energies

Energy Value Units
SCF Done: -1020.49100321 Eh
Zero-point correction 0.446290 Eh
Thermal correction to Energy 0.469926 Eh
Thermal correction to Enthalpy 0.470870 Eh
Thermal correction to Gibbs Free Energy 0.389782 Eh
Sum of electronic and zero-point Energies -1020.044714 Eh
Sum of electronic and thermal Energies -1020.021078 Eh
Sum of electronic and thermal Enthalpies -1020.020133 Eh
Sum of electronic and thermal Free Energies -1020.101221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2819 0.9595 -1.9613 3.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6440 -134.6344 -138.3678 -1.5183 -5.5972 1.4613

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