GENERAL INFO

Title: 000049811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 1
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: -829.752982057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2530 2.0527 -2.3904 3.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5325 -115.6715 -122.7437 4.6532 -2.2735 -0.8177

JOB |

Energies

Energy Value Units
SCF Done: -829.752940678 Eh
Zero-point correction 0.387785 Eh
Thermal correction to Energy 0.408056 Eh
Thermal correction to Enthalpy 0.409000 Eh
Thermal correction to Gibbs Free Energy 0.337325 Eh
Sum of electronic and zero-point Energies -829.365155 Eh
Sum of electronic and thermal Energies -829.344885 Eh
Sum of electronic and thermal Enthalpies -829.343941 Eh
Sum of electronic and thermal Free Energies -829.415616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3144 2.9418 1.0567 3.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3279 -116.5535 -121.8140 -4.8150 0.3487 -2.7576

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