GENERAL INFO

Title: 000096160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -210.985925097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8312 -0.5493 -1.0971 1.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7871 -30.6578 -32.3173 1.7618 0.7723 -2.1729

JOB |

Energies

Energy Value Units
SCF Done: -210.985929731 Eh
Zero-point correction 0.099129 Eh
Thermal correction to Energy 0.105558 Eh
Thermal correction to Enthalpy 0.106503 Eh
Thermal correction to Gibbs Free Energy 0.069779 Eh
Sum of electronic and zero-point Energies -210.886801 Eh
Sum of electronic and thermal Energies -210.880371 Eh
Sum of electronic and thermal Enthalpies -210.879427 Eh
Sum of electronic and thermal Free Energies -210.916151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8413 0.4022 1.1519 1.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0657 -30.2345 -32.8763 -1.4874 -0.6703 -1.9675

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