GENERAL INFO

Title: 000170107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -750.305667463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1601 0.5991 0.5955 3.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0508 -101.3009 -105.3870 -0.8568 -0.5051 -2.3294

JOB |

Energies

Energy Value Units
SCF Done: -750.305693518 Eh
Zero-point correction 0.323013 Eh
Thermal correction to Energy 0.341908 Eh
Thermal correction to Enthalpy 0.342852 Eh
Thermal correction to Gibbs Free Energy 0.274455 Eh
Sum of electronic and zero-point Energies -749.982680 Eh
Sum of electronic and thermal Energies -749.963785 Eh
Sum of electronic and thermal Enthalpies -749.962841 Eh
Sum of electronic and thermal Free Energies -750.031239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0519 1.0105 -0.6040 3.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4026 -100.7329 -105.5106 2.5861 -0.7466 2.1170

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