GENERAL INFO

Title: 000111026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -252.711188299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7262 -0.7283 0.2955 1.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6398 -42.1411 -38.0191 1.5629 0.3705 0.3172

JOB |

Energies

Energy Value Units
SCF Done: -252.711203271 Eh
Zero-point correction 0.173672 Eh
Thermal correction to Energy 0.182126 Eh
Thermal correction to Enthalpy 0.183070 Eh
Thermal correction to Gibbs Free Energy 0.141522 Eh
Sum of electronic and zero-point Energies -252.537532 Eh
Sum of electronic and thermal Energies -252.529077 Eh
Sum of electronic and thermal Enthalpies -252.528133 Eh
Sum of electronic and thermal Free Energies -252.569682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7080 0.7573 0.2654 1.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5775 -42.2819 -38.0242 1.5159 -0.4223 -0.1871

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