GENERAL INFO

Title: 000040666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -871.387592147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0117 0.4284 0.5396 1.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9607 -127.8951 -128.9744 3.6959 1.5808 0.7854

JOB |

Energies

Energy Value Units
SCF Done: -871.387382466 Eh
Zero-point correction 0.459606 Eh
Thermal correction to Energy 0.481650 Eh
Thermal correction to Enthalpy 0.482595 Eh
Thermal correction to Gibbs Free Energy 0.409117 Eh
Sum of electronic and zero-point Energies -870.927776 Eh
Sum of electronic and thermal Energies -870.905732 Eh
Sum of electronic and thermal Enthalpies -870.904788 Eh
Sum of electronic and thermal Free Energies -870.978265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9860 0.3403 -0.6388 1.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7216 -128.3122 -128.8520 -3.3908 2.0225 -0.7387

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