GENERAL INFO

Title: 000035814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 3
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: -709.767895513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8159 -2.2595 -2.4911 8.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1344 -83.1799 -94.8581 -6.5904 -4.0304 12.9047

JOB |

Energies

Energy Value Units
SCF Done: -709.767919907 Eh
Zero-point correction 0.340719 Eh
Thermal correction to Energy 0.358297 Eh
Thermal correction to Enthalpy 0.359242 Eh
Thermal correction to Gibbs Free Energy 0.292075 Eh
Sum of electronic and zero-point Energies -709.427201 Eh
Sum of electronic and thermal Energies -709.409623 Eh
Sum of electronic and thermal Enthalpies -709.408678 Eh
Sum of electronic and thermal Free Energies -709.475845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2033 3.2859 0.9715 9.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2661 -74.8044 -103.0930 9.1855 1.0112 2.2049

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