GENERAL INFO

Title: sm2-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H10NO
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: -288.011232245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4767 -0.2428 -0.3928 4.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2665 -32.5297 -31.6260 3.0411 -2.9179 -0.6269

JOB |

Energies

Energy Value Units
SCF Done: -288.011232245 Eh
Zero-point correction 0.141808 Eh
Thermal correction to Energy 0.150133 Eh
Thermal correction to Enthalpy 0.151078 Eh
Thermal correction to Gibbs Free Energy 0.109710 Eh
Sum of electronic and zero-point Energies -287.869424 Eh
Sum of electronic and thermal Energies -287.861099 Eh
Sum of electronic and thermal Enthalpies -287.860155 Eh
Sum of electronic and thermal Free Energies -287.901522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4767 -0.2428 -0.3928 4.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2665 -32.5297 -31.6260 3.0411 -2.9179 -0.6269

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