GENERAL INFO

Title: 000227244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9N
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: -212.230108371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8980 1.5385 -1.0768 2.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8690 -30.9175 -33.2124 2.1557 -1.8867 2.1945

JOB |

Energies

Energy Value Units
SCF Done: -212.230109632 Eh
Zero-point correction 0.123167 Eh
Thermal correction to Energy 0.129177 Eh
Thermal correction to Enthalpy 0.130121 Eh
Thermal correction to Gibbs Free Energy 0.094689 Eh
Sum of electronic and zero-point Energies -212.106943 Eh
Sum of electronic and thermal Energies -212.100933 Eh
Sum of electronic and thermal Enthalpies -212.099988 Eh
Sum of electronic and thermal Free Energies -212.135421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7387 1.5983 -1.1105 2.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4783 -31.3188 -33.3674 2.3104 -1.7579 2.4202

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