GENERAL INFO

Title: prod0-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338230
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: -210.396113160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1559 -0.4040 4.5353 4.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8567 -25.2852 -5.1269 -0.3352 -3.3636 0.2640

JOB |

Energies

Energy Value Units
SCF Done: -210.396113160 Eh
Zero-point correction 0.090609 Eh
Thermal correction to Energy 0.096440 Eh
Thermal correction to Enthalpy 0.097384 Eh
Thermal correction to Gibbs Free Energy 0.061704 Eh
Sum of electronic and zero-point Energies -210.305504 Eh
Sum of electronic and thermal Energies -210.299673 Eh
Sum of electronic and thermal Enthalpies -210.298729 Eh
Sum of electronic and thermal Free Energies -210.334409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1559 -0.4040 4.5353 4.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8567 -25.2852 -5.1269 -0.3352 -3.3636 0.2640

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