GENERAL INFO

Title: 000136781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -213.461497589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.4470 -0.9653 1.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4028 -33.6205 -33.5873 0.0036 -0.0046 1.7915

JOB |

Energies

Energy Value Units
SCF Done: -213.461474419 Eh
Zero-point correction 0.146257 Eh
Thermal correction to Energy 0.153367 Eh
Thermal correction to Enthalpy 0.154311 Eh
Thermal correction to Gibbs Free Energy 0.115855 Eh
Sum of electronic and zero-point Energies -213.315217 Eh
Sum of electronic and thermal Energies -213.308108 Eh
Sum of electronic and thermal Enthalpies -213.307164 Eh
Sum of electronic and thermal Free Energies -213.345619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.3834 0.9923 1.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4029 -33.3910 -33.8583 -0.0018 -0.0024 -1.7897

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