GENERAL INFO

Title: sm1-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H10NO
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: -440.384619535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8049 2.3562 -0.3039 3.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3657 -35.6353 -50.4098 3.4475 4.3430 -0.2284

JOB |

Energies

Energy Value Units
SCF Done: -440.384619535 Eh
Zero-point correction 0.166936 Eh
Thermal correction to Energy 0.176643 Eh
Thermal correction to Enthalpy 0.177587 Eh
Thermal correction to Gibbs Free Energy 0.131948 Eh
Sum of electronic and zero-point Energies -440.217684 Eh
Sum of electronic and thermal Energies -440.207977 Eh
Sum of electronic and thermal Enthalpies -440.207033 Eh
Sum of electronic and thermal Free Energies -440.252671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8049 2.3562 -0.3040 3.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3657 -35.6353 -50.4098 3.4475 4.3430 -0.2284

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