GENERAL INFO

Title: 000073939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42983
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: -617.578006448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1193 0.8343 0.4601 13.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7818 -73.1107 -87.3181 8.9034 -1.6068 -2.8820

JOB |

Energies

Energy Value Units
SCF Done: -617.578020878 Eh
Zero-point correction 0.340164 Eh
Thermal correction to Energy 0.357010 Eh
Thermal correction to Enthalpy 0.357955 Eh
Thermal correction to Gibbs Free Energy 0.294887 Eh
Sum of electronic and zero-point Energies -617.237857 Eh
Sum of electronic and thermal Energies -617.221010 Eh
Sum of electronic and thermal Enthalpies -617.220066 Eh
Sum of electronic and thermal Free Energies -617.283134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0922 0.0264 0.4862 12.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0213 -74.3160 -87.4026 5.9814 1.8621 2.4079

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