GENERAL INFO

Title: 000118823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -447.760101115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1305 1.0839 1.0907 1.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6707 -73.6849 -71.0729 -0.0495 -1.3605 -0.9988

JOB |

Energies

Energy Value Units
SCF Done: -447.760077197 Eh
Zero-point correction 0.289234 Eh
Thermal correction to Energy 0.304031 Eh
Thermal correction to Enthalpy 0.304976 Eh
Thermal correction to Gibbs Free Energy 0.244883 Eh
Sum of electronic and zero-point Energies -447.470843 Eh
Sum of electronic and thermal Energies -447.456046 Eh
Sum of electronic and thermal Enthalpies -447.455102 Eh
Sum of electronic and thermal Free Energies -447.515194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1119 0.7647 1.3356 1.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7271 -73.0045 -71.8905 0.3208 -1.4169 -1.5894

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