GENERAL INFO

Title: sm1-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H12NO2
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: -402.531523968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7719 -1.4884 -0.0440 3.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4191 -31.1222 -45.3358 -9.0876 2.4337 -0.3136

JOB |

Energies

Energy Value Units
SCF Done: -402.531523968 Eh
Zero-point correction 0.172620 Eh
Thermal correction to Energy 0.183576 Eh
Thermal correction to Enthalpy 0.184520 Eh
Thermal correction to Gibbs Free Energy 0.136337 Eh
Sum of electronic and zero-point Energies -402.358904 Eh
Sum of electronic and thermal Energies -402.347948 Eh
Sum of electronic and thermal Enthalpies -402.347004 Eh
Sum of electronic and thermal Free Energies -402.395187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7719 -1.4884 -0.0440 3.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4191 -31.1222 -45.3358 -9.0877 2.4337 -0.3136

Report data Creative Commons License
This HTML file Creative Commons License