GENERAL INFO

Title: sm1-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H10NO
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: -326.081116866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4123 -1.7165 1.0428 2.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7752 -23.6072 -35.8537 1.0833 0.7598 -6.7677

JOB |

Energies

Energy Value Units
SCF Done: -326.081116866 Eh
Zero-point correction 0.147627 Eh
Thermal correction to Energy 0.155758 Eh
Thermal correction to Enthalpy 0.156702 Eh
Thermal correction to Gibbs Free Energy 0.115621 Eh
Sum of electronic and zero-point Energies -325.933489 Eh
Sum of electronic and thermal Energies -325.925359 Eh
Sum of electronic and thermal Enthalpies -325.924415 Eh
Sum of electronic and thermal Free Energies -325.965496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4123 -1.7165 1.0428 2.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7752 -23.6072 -35.8537 1.0833 0.7598 -6.7677

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