GENERAL INFO

Title: 000136926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69188
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: -212.254453602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2979 -1.2045 -1.0801 1.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1028 -32.3726 -33.1062 -0.3404 1.0427 -0.5462

JOB |

Energies

Energy Value Units
SCF Done: -212.254462155 Eh
Zero-point correction 0.122345 Eh
Thermal correction to Energy 0.128997 Eh
Thermal correction to Enthalpy 0.129941 Eh
Thermal correction to Gibbs Free Energy 0.092550 Eh
Sum of electronic and zero-point Energies -212.132117 Eh
Sum of electronic and thermal Energies -212.125465 Eh
Sum of electronic and thermal Enthalpies -212.124521 Eh
Sum of electronic and thermal Free Energies -212.161912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2790 0.8789 1.3623 1.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0469 -32.2921 -33.1451 0.4856 -0.9580 -0.2766

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