GENERAL INFO

Title: 000077068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -449.346718309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0009 -0.8542 0.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2768 -55.2626 -63.7351 0.0036 0.0008 0.0194

JOB |

Energies

Energy Value Units
SCF Done: -449.346692686 Eh
Zero-point correction 0.328287 Eh
Thermal correction to Energy 0.343600 Eh
Thermal correction to Enthalpy 0.344544 Eh
Thermal correction to Gibbs Free Energy 0.285921 Eh
Sum of electronic and zero-point Energies -449.018406 Eh
Sum of electronic and thermal Energies -449.003093 Eh
Sum of electronic and thermal Enthalpies -449.002149 Eh
Sum of electronic and thermal Free Energies -449.060772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0011 0.7543 0.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2626 -55.2778 -63.7689 -0.0018 0.0094 -0.0067

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