GENERAL INFO

Title: 000088398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56508
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: -252.712368350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0354 -0.4119 -0.9342 1.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1242 -40.2820 -39.8826 0.7159 0.7405 -1.8338

JOB |

Energies

Energy Value Units
SCF Done: -252.712358191 Eh
Zero-point correction 0.174223 Eh
Thermal correction to Energy 0.182721 Eh
Thermal correction to Enthalpy 0.183665 Eh
Thermal correction to Gibbs Free Energy 0.141438 Eh
Sum of electronic and zero-point Energies -252.538135 Eh
Sum of electronic and thermal Energies -252.529638 Eh
Sum of electronic and thermal Enthalpies -252.528693 Eh
Sum of electronic and thermal Free Energies -252.570920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0346 0.3542 0.9576 1.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1270 -40.0633 -40.1412 -0.6701 -0.7901 -1.8638

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