GENERAL INFO

Title: 000014477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -408.489828839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1290 -0.3827 -0.4635 0.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6479 -66.8320 -62.6278 -0.7434 -0.8350 0.6907

JOB |

Energies

Energy Value Units
SCF Done: -408.489827015 Eh
Zero-point correction 0.260109 Eh
Thermal correction to Energy 0.273376 Eh
Thermal correction to Enthalpy 0.274320 Eh
Thermal correction to Gibbs Free Energy 0.222445 Eh
Sum of electronic and zero-point Energies -408.229718 Eh
Sum of electronic and thermal Energies -408.216451 Eh
Sum of electronic and thermal Enthalpies -408.215507 Eh
Sum of electronic and thermal Free Energies -408.267382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1540 0.2890 -0.5204 0.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5583 -67.0069 -62.5308 -0.5131 1.0181 0.1438

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