GENERAL INFO

Title: /B3LYP MA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478966
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C4H6O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -306.613578378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5296 -2.1754 -0.0001 2.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4317 -39.0364 -36.4608 2.6614 0.0003 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -306.613578378 Eh
Zero-point correction 0.095147 Eh
Thermal correction to Energy 0.101795 Eh
Thermal correction to Enthalpy 0.102739 Eh
Thermal correction to Gibbs Free Energy 0.064633 Eh
Sum of electronic and zero-point Energies -306.518431 Eh
Sum of electronic and thermal Energies -306.511784 Eh
Sum of electronic and thermal Enthalpies -306.510840 Eh
Sum of electronic and thermal Free Energies -306.548946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5296 -2.1753 -0.0001 2.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4317 -39.0364 -36.4608 2.6614 0.0003 -0.0018

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