GENERAL INFO

Title: 000179053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -525.074451176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4277 0.7639 -0.6433 1.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5361 -83.9354 -82.5695 -0.4047 -0.4193 1.2583

JOB |

Energies

Energy Value Units
SCF Done: -525.074332398 Eh
Zero-point correction 0.327008 Eh
Thermal correction to Energy 0.340978 Eh
Thermal correction to Enthalpy 0.341922 Eh
Thermal correction to Gibbs Free Energy 0.288340 Eh
Sum of electronic and zero-point Energies -524.747325 Eh
Sum of electronic and thermal Energies -524.733354 Eh
Sum of electronic and thermal Enthalpies -524.732410 Eh
Sum of electronic and thermal Free Energies -524.785992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3685 0.8222 0.6070 1.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5169 -84.1171 -82.4002 0.2784 -0.5137 -1.1388

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