GENERAL INFO

Title: 000006385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3694
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: -213.472740014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6219 -1.1267 -0.2887 1.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8083 -34.3623 -33.6476 0.8924 1.5542 -2.8782

JOB |

Energies

Energy Value Units
SCF Done: -213.472772641 Eh
Zero-point correction 0.145276 Eh
Thermal correction to Energy 0.152329 Eh
Thermal correction to Enthalpy 0.153273 Eh
Thermal correction to Gibbs Free Energy 0.116047 Eh
Sum of electronic and zero-point Energies -213.327496 Eh
Sum of electronic and thermal Energies -213.320444 Eh
Sum of electronic and thermal Enthalpies -213.319500 Eh
Sum of electronic and thermal Free Energies -213.356726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.2829 -0.3061 1.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4169 -34.7369 -33.7501 -0.0079 -0.0005 3.3235

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