GENERAL INFO

Title: sm2-2beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H12NO
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: -327.319140431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5552 0.1755 -0.4741 4.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0803 -36.8709 -38.5441 1.2289 -1.4480 -0.9311

JOB |

Energies

Energy Value Units
SCF Done: -327.319140431 Eh
Zero-point correction 0.170955 Eh
Thermal correction to Energy 0.180473 Eh
Thermal correction to Enthalpy 0.181417 Eh
Thermal correction to Gibbs Free Energy 0.137308 Eh
Sum of electronic and zero-point Energies -327.148185 Eh
Sum of electronic and thermal Energies -327.138668 Eh
Sum of electronic and thermal Enthalpies -327.137723 Eh
Sum of electronic and thermal Free Energies -327.181832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5552 0.1755 -0.4741 4.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0803 -36.8709 -38.5441 1.2289 -1.4480 -0.9311

Report data Creative Commons License
This HTML file Creative Commons License