GENERAL INFO

Title: prod0-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338232
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: -133.023888229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0022 1.0290 1.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5303 -15.5288 -1.0142 0.0006 0.0054 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -133.023888229 Eh
Zero-point correction 0.056513 Eh
Thermal correction to Energy 0.060445 Eh
Thermal correction to Enthalpy 0.061389 Eh
Thermal correction to Gibbs Free Energy 0.032282 Eh
Sum of electronic and zero-point Energies -132.967376 Eh
Sum of electronic and thermal Energies -132.963443 Eh
Sum of electronic and thermal Enthalpies -132.962499 Eh
Sum of electronic and thermal Free Energies -132.991606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0022 1.0290 1.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5303 -15.5288 -1.0142 0.0006 0.0054 -0.0043

Report data Creative Commons License
This HTML file Creative Commons License