GENERAL INFO

Title: prod1-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H8NO
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: -286.821661030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9475 -0.2362 3.9322 4.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2027 -32.6199 0.1495 -0.1157 -3.3016 0.1230

JOB |

Energies

Energy Value Units
SCF Done: -286.821661030 Eh
Zero-point correction 0.119671 Eh
Thermal correction to Energy 0.127643 Eh
Thermal correction to Enthalpy 0.128588 Eh
Thermal correction to Gibbs Free Energy 0.086364 Eh
Sum of electronic and zero-point Energies -286.701990 Eh
Sum of electronic and thermal Energies -286.694018 Eh
Sum of electronic and thermal Enthalpies -286.693074 Eh
Sum of electronic and thermal Free Energies -286.735297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9475 -0.2362 3.9322 4.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2027 -32.6199 0.1495 -0.1157 -3.3016 0.1230

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