GENERAL INFO

Title: 000201657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 N 2 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: -695.948358475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5376 -0.6155 4.1486 4.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8729 -103.0189 -101.6194 -3.9235 1.7338 7.1877

JOB |

Energies

Energy Value Units
SCF Done: -695.948324741 Eh
Zero-point correction 0.395145 Eh
Thermal correction to Energy 0.415766 Eh
Thermal correction to Enthalpy 0.416710 Eh
Thermal correction to Gibbs Free Energy 0.346651 Eh
Sum of electronic and zero-point Energies -695.553179 Eh
Sum of electronic and thermal Energies -695.532559 Eh
Sum of electronic and thermal Enthalpies -695.531615 Eh
Sum of electronic and thermal Free Energies -695.601673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5609 0.1256 -4.1890 4.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7752 -100.5817 -104.3706 3.6024 2.3916 -7.1113

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