GENERAL INFO

Title: 000070904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -409.715429986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0318 -0.9013 0.2201 0.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2164 -67.7993 -66.1545 0.7322 -0.7310 1.4895

JOB |

Energies

Energy Value Units
SCF Done: -409.715414687 Eh
Zero-point correction 0.285282 Eh
Thermal correction to Energy 0.299010 Eh
Thermal correction to Enthalpy 0.299954 Eh
Thermal correction to Gibbs Free Energy 0.246073 Eh
Sum of electronic and zero-point Energies -409.430133 Eh
Sum of electronic and thermal Energies -409.416405 Eh
Sum of electronic and thermal Enthalpies -409.415461 Eh
Sum of electronic and thermal Free Energies -409.469342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0537 0.9009 0.2167 0.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2131 -67.8750 -66.1106 0.6881 0.7033 -1.5081

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