GENERAL INFO

Title: 000052243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 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: -1000.64736917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0197 -2.5744 2.3903 4.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9281 -137.1673 -141.7376 -20.2052 3.0090 1.0580

JOB |

Energies

Energy Value Units
SCF Done: -1000.64726592 Eh
Zero-point correction 0.458776 Eh
Thermal correction to Energy 0.483587 Eh
Thermal correction to Enthalpy 0.484531 Eh
Thermal correction to Gibbs Free Energy 0.402126 Eh
Sum of electronic and zero-point Energies -1000.188490 Eh
Sum of electronic and thermal Energies -1000.163679 Eh
Sum of electronic and thermal Enthalpies -1000.162735 Eh
Sum of electronic and thermal Free Energies -1000.245140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0113 -1.9727 -2.9128 4.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7774 -137.2186 -141.8608 19.2044 8.3482 0.1965

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