GENERAL INFO

Title: prod1-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C2H4N
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: -133.005466346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2105 -1.8330 -0.0009 1.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4898 -0.6821 -15.5291 -0.5715 -0.0005 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -133.005466346 Eh
Zero-point correction 0.057263 Eh
Thermal correction to Energy 0.061104 Eh
Thermal correction to Enthalpy 0.062048 Eh
Thermal correction to Gibbs Free Energy 0.033085 Eh
Sum of electronic and zero-point Energies -132.948203 Eh
Sum of electronic and thermal Energies -132.944362 Eh
Sum of electronic and thermal Enthalpies -132.943418 Eh
Sum of electronic and thermal Free Energies -132.972381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2105 -1.8330 -0.0009 1.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4898 -0.6821 -15.5291 -0.5715 -0.0005 0.0044

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