GENERAL INFO

Title: 000289256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21N
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: -485.818002942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6317 1.2456 0.6254 1.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1236 -77.9360 -74.8889 2.2814 0.5821 -0.3956

JOB |

Energies

Energy Value Units
SCF Done: -485.817915656 Eh
Zero-point correction 0.295462 Eh
Thermal correction to Energy 0.310442 Eh
Thermal correction to Enthalpy 0.311386 Eh
Thermal correction to Gibbs Free Energy 0.254229 Eh
Sum of electronic and zero-point Energies -485.522454 Eh
Sum of electronic and thermal Energies -485.507474 Eh
Sum of electronic and thermal Enthalpies -485.506529 Eh
Sum of electronic and thermal Free Energies -485.563687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7541 -1.1914 -0.5954 1.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6999 -77.2910 -75.0281 -2.5746 -0.5694 -0.4189

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