GENERAL INFO

Title: 000202078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -564.325741886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2933 0.5379 -0.4635 0.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5144 -89.4331 -89.5010 -0.5323 0.7780 1.4685

JOB |

Energies

Energy Value Units
SCF Done: -564.325758093 Eh
Zero-point correction 0.358789 Eh
Thermal correction to Energy 0.373166 Eh
Thermal correction to Enthalpy 0.374110 Eh
Thermal correction to Gibbs Free Energy 0.318458 Eh
Sum of electronic and zero-point Energies -563.966969 Eh
Sum of electronic and thermal Energies -563.952592 Eh
Sum of electronic and thermal Enthalpies -563.951648 Eh
Sum of electronic and thermal Free Energies -564.007300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3091 -0.5122 0.4820 0.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5632 -89.2830 -89.6116 0.5372 -0.8462 1.4424

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