GENERAL INFO

Title: prod0-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: CH2N
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: -93.6742530044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1889 -0.4343 0.0000 0.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2154 0.7600 -10.2328 -0.3140 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -93.6742530044 Eh
Zero-point correction 0.026316 Eh
Thermal correction to Energy 0.029450 Eh
Thermal correction to Enthalpy 0.030394 Eh
Thermal correction to Gibbs Free Energy 0.011670 Eh
Sum of electronic and zero-point Energies -93.647937 Eh
Sum of electronic and thermal Energies -93.644803 Eh
Sum of electronic and thermal Enthalpies -93.643859 Eh
Sum of electronic and thermal Free Energies -93.662583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1889 -0.4343 0.0000 0.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2154 0.7600 -10.2328 -0.3140 0.0000 0.0000

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