GENERAL INFO

Title: 000006558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -213.467839178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8145 0.8772 -0.6900 1.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6519 -33.5329 -31.9971 -3.1205 1.9634 0.6311

JOB |

Energies

Energy Value Units
SCF Done: -213.467841839 Eh
Zero-point correction 0.146146 Eh
Thermal correction to Energy 0.153318 Eh
Thermal correction to Enthalpy 0.154263 Eh
Thermal correction to Gibbs Free Energy 0.116186 Eh
Sum of electronic and zero-point Energies -213.321695 Eh
Sum of electronic and thermal Energies -213.314523 Eh
Sum of electronic and thermal Enthalpies -213.313579 Eh
Sum of electronic and thermal Free Energies -213.351656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7772 0.8681 -0.7426 1.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4595 -33.6456 -32.1942 -3.1436 2.2581 0.8446

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