GENERAL INFO

Title: 000041906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 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: -599.984821049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3036 -0.1498 -0.2357 1.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8989 -86.7774 -93.0952 -0.3672 -1.6551 -0.8908

JOB |

Energies

Energy Value Units
SCF Done: -599.984823352 Eh
Zero-point correction 0.317206 Eh
Thermal correction to Energy 0.331714 Eh
Thermal correction to Enthalpy 0.332658 Eh
Thermal correction to Gibbs Free Energy 0.277468 Eh
Sum of electronic and zero-point Energies -599.667617 Eh
Sum of electronic and thermal Energies -599.653109 Eh
Sum of electronic and thermal Enthalpies -599.652165 Eh
Sum of electronic and thermal Free Energies -599.707356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3044 0.1392 -0.2376 1.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3466 -86.7675 -93.1003 -0.3741 1.6222 0.8580

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