GENERAL INFO

Title: 000118452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93078
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: -448.937616231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 0.2639 0.7075 0.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1808 -72.3033 -74.6840 -0.3003 -1.1755 -0.9092

JOB |

Energies

Energy Value Units
SCF Done: -448.937588133 Eh
Zero-point correction 0.311394 Eh
Thermal correction to Energy 0.326333 Eh
Thermal correction to Enthalpy 0.327277 Eh
Thermal correction to Gibbs Free Energy 0.271908 Eh
Sum of electronic and zero-point Energies -448.626194 Eh
Sum of electronic and thermal Energies -448.611256 Eh
Sum of electronic and thermal Enthalpies -448.610311 Eh
Sum of electronic and thermal Free Energies -448.665680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0150 -0.1359 0.7428 0.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2495 -72.0543 -74.9147 -0.0987 1.2744 0.4129

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