GENERAL INFO

Title: 000037293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -904.033266733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7914 -7.1886 -1.1405 12.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3702 -90.2271 -107.4324 19.6481 2.7478 0.8185

JOB |

Energies

Energy Value Units
SCF Done: -904.033244098 Eh
Zero-point correction 0.381097 Eh
Thermal correction to Energy 0.401349 Eh
Thermal correction to Enthalpy 0.402293 Eh
Thermal correction to Gibbs Free Energy 0.330310 Eh
Sum of electronic and zero-point Energies -903.652147 Eh
Sum of electronic and thermal Energies -903.631895 Eh
Sum of electronic and thermal Enthalpies -903.630951 Eh
Sum of electronic and thermal Free Energies -903.702935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2274 -7.5404 1.0929 11.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5992 -87.8003 -107.4420 -20.6295 2.1046 -0.7487

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