GENERAL INFO

Title: 000023329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 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: -617.599615124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1906 -1.6758 -0.1066 6.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1039 -76.5947 -83.7210 -0.4308 1.0122 2.6981

JOB |

Energies

Energy Value Units
SCF Done: -617.599586559 Eh
Zero-point correction 0.340578 Eh
Thermal correction to Energy 0.357209 Eh
Thermal correction to Enthalpy 0.358154 Eh
Thermal correction to Gibbs Free Energy 0.295311 Eh
Sum of electronic and zero-point Energies -617.259008 Eh
Sum of electronic and thermal Energies -617.242377 Eh
Sum of electronic and thermal Enthalpies -617.241433 Eh
Sum of electronic and thermal Free Energies -617.304276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0577 1.4595 -0.0824 5.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8463 -75.8123 -84.5589 1.3942 -1.0662 1.0060

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