GENERAL INFO

Title: prod3-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H6N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -210.380876824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8831 -5.0181 0.1395 5.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2124 -3.5082 -24.1893 -2.7139 0.4951 -2.9785

JOB |

Energies

Energy Value Units
SCF Done: -210.380876824 Eh
Zero-point correction 0.091454 Eh
Thermal correction to Energy 0.097075 Eh
Thermal correction to Enthalpy 0.098019 Eh
Thermal correction to Gibbs Free Energy 0.062876 Eh
Sum of electronic and zero-point Energies -210.289423 Eh
Sum of electronic and thermal Energies -210.283802 Eh
Sum of electronic and thermal Enthalpies -210.282857 Eh
Sum of electronic and thermal Free Energies -210.318001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8831 -5.0181 0.1395 5.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2124 -3.5082 -24.1893 -2.7139 0.4951 -2.9785

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