GENERAL INFO

Title: 000182120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -444.577816633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3532 -0.0050 -0.0391 5.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0182 -53.2210 -66.2924 -0.1936 0.1547 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -444.577816728 Eh
Zero-point correction 0.238076 Eh
Thermal correction to Energy 0.250077 Eh
Thermal correction to Enthalpy 0.251021 Eh
Thermal correction to Gibbs Free Energy 0.199914 Eh
Sum of electronic and zero-point Energies -444.339741 Eh
Sum of electronic and thermal Energies -444.327740 Eh
Sum of electronic and thermal Enthalpies -444.326795 Eh
Sum of electronic and thermal Free Energies -444.377903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6561 -0.0174 0.0515 5.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3242 -53.2206 -66.2922 0.1916 0.1777 -0.0008

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