GENERAL INFO

Title: prod2-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H8N
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: -211.660714901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4031 -0.0213 -2.5913 2.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1772 -27.2142 -5.4621 0.0101 -2.2643 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -211.660714901 Eh
Zero-point correction 0.114840 Eh
Thermal correction to Energy 0.121577 Eh
Thermal correction to Enthalpy 0.122521 Eh
Thermal correction to Gibbs Free Energy 0.084689 Eh
Sum of electronic and zero-point Energies -211.545875 Eh
Sum of electronic and thermal Energies -211.539138 Eh
Sum of electronic and thermal Enthalpies -211.538194 Eh
Sum of electronic and thermal Free Energies -211.576026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4031 -0.0213 -2.5913 2.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1772 -27.2142 -5.4621 0.0101 -2.2643 -0.0088

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