GENERAL INFO

Title: 000137783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -251.498046970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6036 -1.1708 -0.2739 1.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2121 -39.2148 -39.7313 1.5083 -0.0507 -1.6365

JOB |

Energies

Energy Value Units
SCF Done: -251.498042944 Eh
Zero-point correction 0.150173 Eh
Thermal correction to Energy 0.158026 Eh
Thermal correction to Enthalpy 0.158970 Eh
Thermal correction to Gibbs Free Energy 0.119379 Eh
Sum of electronic and zero-point Energies -251.347870 Eh
Sum of electronic and thermal Energies -251.340017 Eh
Sum of electronic and thermal Enthalpies -251.339073 Eh
Sum of electronic and thermal Free Energies -251.378664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5558 1.2235 0.0664 1.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3980 -40.1707 -38.8012 1.4829 0.3981 1.5249

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