GENERAL INFO

Title: 000075167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -559.549286387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4074 0.9709 0.3728 1.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3289 -79.1275 -87.3167 -1.4173 -0.3315 3.6035

JOB |

Energies

Energy Value Units
SCF Done: -559.549323942 Eh
Zero-point correction 0.267843 Eh
Thermal correction to Energy 0.280290 Eh
Thermal correction to Enthalpy 0.281234 Eh
Thermal correction to Gibbs Free Energy 0.228096 Eh
Sum of electronic and zero-point Energies -559.281481 Eh
Sum of electronic and thermal Energies -559.269034 Eh
Sum of electronic and thermal Enthalpies -559.268090 Eh
Sum of electronic and thermal Free Energies -559.321228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4106 -1.0387 0.0059 1.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1938 -77.7660 -88.6783 1.2725 0.0726 0.0230

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