GENERAL INFO

Title: 000057072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -904.896903868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1666 1.5451 -0.5881 1.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8397 -131.9787 -123.8076 -0.2244 3.2729 4.7508

JOB |

Energies

Energy Value Units
SCF Done: -904.896859877 Eh
Zero-point correction 0.393616 Eh
Thermal correction to Energy 0.414049 Eh
Thermal correction to Enthalpy 0.414994 Eh
Thermal correction to Gibbs Free Energy 0.343359 Eh
Sum of electronic and zero-point Energies -904.503244 Eh
Sum of electronic and thermal Energies -904.482810 Eh
Sum of electronic and thermal Enthalpies -904.481866 Eh
Sum of electronic and thermal Free Energies -904.553501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1531 1.5045 0.6883 1.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8338 -131.2916 -124.4383 0.4113 3.5019 -5.2310

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