GENERAL INFO

Title: 000200033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -561.940475294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2864 0.3110 -0.5853 0.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4342 -87.1457 -86.6493 -2.6800 2.8845 5.4738

JOB |

Energies

Energy Value Units
SCF Done: -561.940328982 Eh
Zero-point correction 0.308742 Eh
Thermal correction to Energy 0.324472 Eh
Thermal correction to Enthalpy 0.325416 Eh
Thermal correction to Gibbs Free Energy 0.263801 Eh
Sum of electronic and zero-point Energies -561.631587 Eh
Sum of electronic and thermal Energies -561.615857 Eh
Sum of electronic and thermal Enthalpies -561.614913 Eh
Sum of electronic and thermal Free Energies -561.676528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3108 -0.1951 -0.6220 0.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2332 -85.3989 -88.6757 -1.9248 -2.9062 -5.3830

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