GENERAL INFO

Title: 000067523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -526.265835455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4767 -1.2102 0.1435 1.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6517 -81.8304 -83.3392 0.7499 -0.4026 -1.5024

JOB |

Energies

Energy Value Units
SCF Done: -526.265815670 Eh
Zero-point correction 0.353414 Eh
Thermal correction to Energy 0.367526 Eh
Thermal correction to Enthalpy 0.368470 Eh
Thermal correction to Gibbs Free Energy 0.313942 Eh
Sum of electronic and zero-point Energies -525.912402 Eh
Sum of electronic and thermal Energies -525.898290 Eh
Sum of electronic and thermal Enthalpies -525.897345 Eh
Sum of electronic and thermal Free Energies -525.951874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5508 -1.1786 -0.1435 1.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5520 -81.9594 -83.3364 -0.8519 -0.4994 1.4786

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