GENERAL INFO

Title: 000216695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126184
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: -485.824437499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1642 -0.7805 -1.1362 1.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6065 -74.9923 -79.1750 3.2522 4.3692 -2.2274

JOB |

Energies

Energy Value Units
SCF Done: -485.824419942 Eh
Zero-point correction 0.296331 Eh
Thermal correction to Energy 0.311103 Eh
Thermal correction to Enthalpy 0.312048 Eh
Thermal correction to Gibbs Free Energy 0.255632 Eh
Sum of electronic and zero-point Energies -485.528089 Eh
Sum of electronic and thermal Energies -485.513317 Eh
Sum of electronic and thermal Enthalpies -485.512372 Eh
Sum of electronic and thermal Free Energies -485.568788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 0.8400 1.0961 1.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8171 -75.0001 -78.9769 -3.4911 -4.2475 -2.2992

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