GENERAL INFO

Title: 000069391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42291
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: -212.233471781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3762 -0.5330 -0.8514 1.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3965 -32.7553 -32.0207 1.1755 0.5930 -0.4459

JOB |

Energies

Energy Value Units
SCF Done: -212.233464714 Eh
Zero-point correction 0.122957 Eh
Thermal correction to Energy 0.129563 Eh
Thermal correction to Enthalpy 0.130507 Eh
Thermal correction to Gibbs Free Energy 0.093080 Eh
Sum of electronic and zero-point Energies -212.110507 Eh
Sum of electronic and thermal Energies -212.103902 Eh
Sum of electronic and thermal Enthalpies -212.102957 Eh
Sum of electronic and thermal Free Energies -212.140385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3820 0.7183 -0.6991 1.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4323 -33.0244 -31.8961 1.1708 -0.2230 0.2748

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