GENERAL INFO

Title: 000222024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130255
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: -485.802243259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4350 1.1942 -0.0158 1.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8016 -77.0818 -75.6888 0.8298 0.2243 0.1329

JOB |

Energies

Energy Value Units
SCF Done: -485.802243981 Eh
Zero-point correction 0.298119 Eh
Thermal correction to Energy 0.312293 Eh
Thermal correction to Enthalpy 0.313238 Eh
Thermal correction to Gibbs Free Energy 0.256084 Eh
Sum of electronic and zero-point Energies -485.504125 Eh
Sum of electronic and thermal Energies -485.489951 Eh
Sum of electronic and thermal Enthalpies -485.489006 Eh
Sum of electronic and thermal Free Energies -485.546160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4591 -1.1850 0.0294 1.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6427 -77.1959 -75.6944 -0.9285 -0.2117 0.1419

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