GENERAL INFO

Title: 000044803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -488.207600037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7248 0.4738 0.2589 0.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3772 -78.8776 -78.7003 0.8929 1.1995 -0.2884

JOB |

Energies

Energy Value Units
SCF Done: -488.207568488 Eh
Zero-point correction 0.340319 Eh
Thermal correction to Energy 0.357122 Eh
Thermal correction to Enthalpy 0.358066 Eh
Thermal correction to Gibbs Free Energy 0.295154 Eh
Sum of electronic and zero-point Energies -487.867249 Eh
Sum of electronic and thermal Energies -487.850446 Eh
Sum of electronic and thermal Enthalpies -487.849502 Eh
Sum of electronic and thermal Free Energies -487.912415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6705 -0.5901 -0.1394 0.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3127 -79.2639 -78.4534 -1.3654 -0.7974 -0.2864

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