GENERAL INFO

Title: 000117353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -448.969853389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0691 -0.9784 0.1672 0.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0708 -72.9882 -72.3731 0.0015 -0.6154 1.3667

JOB |

Energies

Energy Value Units
SCF Done: -448.969849389 Eh
Zero-point correction 0.312935 Eh
Thermal correction to Energy 0.328195 Eh
Thermal correction to Enthalpy 0.329140 Eh
Thermal correction to Gibbs Free Energy 0.269852 Eh
Sum of electronic and zero-point Energies -448.656914 Eh
Sum of electronic and thermal Energies -448.641654 Eh
Sum of electronic and thermal Enthalpies -448.640710 Eh
Sum of electronic and thermal Free Energies -448.699997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 -0.9900 -0.0997 0.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0128 -73.1662 -72.2450 0.0242 -0.5783 -1.3611

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