GENERAL INFO

Title: sm1-2beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338126
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: -288.010105674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9582 -0.7545 -0.2482 4.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0036 -30.8593 -32.1277 -4.6395 0.8606 -0.6321

JOB |

Energies

Energy Value Units
SCF Done: -288.010105674 Eh
Zero-point correction 0.142255 Eh
Thermal correction to Energy 0.150472 Eh
Thermal correction to Enthalpy 0.151416 Eh
Thermal correction to Gibbs Free Energy 0.110042 Eh
Sum of electronic and zero-point Energies -287.867851 Eh
Sum of electronic and thermal Energies -287.859634 Eh
Sum of electronic and thermal Enthalpies -287.858690 Eh
Sum of electronic and thermal Free Energies -287.900064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9582 -0.7545 -0.2482 4.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0036 -30.8593 -32.1277 -4.6395 0.8606 -0.6321

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