GENERAL INFO

Title: 000043396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29299
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: -829.771276524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2832 -2.6270 0.0710 2.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8671 -123.3702 -121.2279 3.2193 0.9596 -0.1698

JOB |

Energies

Energy Value Units
SCF Done: -829.771258889 Eh
Zero-point correction 0.390529 Eh
Thermal correction to Energy 0.409623 Eh
Thermal correction to Enthalpy 0.410567 Eh
Thermal correction to Gibbs Free Energy 0.340455 Eh
Sum of electronic and zero-point Energies -829.380730 Eh
Sum of electronic and thermal Energies -829.361636 Eh
Sum of electronic and thermal Enthalpies -829.360692 Eh
Sum of electronic and thermal Free Energies -829.430804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2694 2.5546 0.6232 2.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8346 -123.2233 -121.2781 3.7087 -0.0960 -0.3006

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