GENERAL INFO

Title: 000140999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73700
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: -251.472522623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0724 -1.3460 -0.9421 1.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9195 -39.2713 -38.9288 -1.2313 -0.5900 -1.6611

JOB |

Energies

Energy Value Units
SCF Done: -251.472531357 Eh
Zero-point correction 0.149921 Eh
Thermal correction to Energy 0.157548 Eh
Thermal correction to Enthalpy 0.158492 Eh
Thermal correction to Gibbs Free Energy 0.119260 Eh
Sum of electronic and zero-point Energies -251.322610 Eh
Sum of electronic and thermal Energies -251.314984 Eh
Sum of electronic and thermal Enthalpies -251.314040 Eh
Sum of electronic and thermal Free Energies -251.353271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0675 1.4079 0.8475 1.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9069 -39.7047 -38.7205 1.2724 0.5120 -1.6928

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