GENERAL INFO

Title: 000025755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -942.920083045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9126 0.6252 -3.5091 3.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4611 -124.8961 -125.5885 2.2704 13.5682 -0.7288

JOB |

Energies

Energy Value Units
SCF Done: -942.920086214 Eh
Zero-point correction 0.396195 Eh
Thermal correction to Energy 0.419118 Eh
Thermal correction to Enthalpy 0.420062 Eh
Thermal correction to Gibbs Free Energy 0.340187 Eh
Sum of electronic and zero-point Energies -942.523892 Eh
Sum of electronic and thermal Energies -942.500968 Eh
Sum of electronic and thermal Enthalpies -942.500024 Eh
Sum of electronic and thermal Free Energies -942.579899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8832 -0.6410 3.5138 3.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8222 -125.0529 -126.0561 -2.6391 -13.6343 -1.1590

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