GENERAL INFO

Title: 000076141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -212.248480797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0319 0.6546 -0.1224 1.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4927 -32.5528 -32.0408 -2.2513 0.6697 1.1034

JOB |

Energies

Energy Value Units
SCF Done: -212.248485893 Eh
Zero-point correction 0.123269 Eh
Thermal correction to Energy 0.129925 Eh
Thermal correction to Enthalpy 0.130869 Eh
Thermal correction to Gibbs Free Energy 0.093661 Eh
Sum of electronic and zero-point Energies -212.125217 Eh
Sum of electronic and thermal Energies -212.118561 Eh
Sum of electronic and thermal Enthalpies -212.117617 Eh
Sum of electronic and thermal Free Energies -212.154825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0652 -0.5953 0.1391 1.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3741 -32.7651 -32.0521 1.9862 -0.6677 1.1235

Report data Creative Commons License
This HTML file Creative Commons License