GENERAL INFO

Title: /M062X MA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479010
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C4H6O2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -306.462623204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5590 -2.1506 -0.0001 2.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2202 -38.7460 -36.4902 2.6742 0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -306.462623204 Eh
Zero-point correction 0.096465 Eh
Thermal correction to Energy 0.102995 Eh
Thermal correction to Enthalpy 0.103939 Eh
Thermal correction to Gibbs Free Energy 0.066155 Eh
Sum of electronic and zero-point Energies -306.366158 Eh
Sum of electronic and thermal Energies -306.359629 Eh
Sum of electronic and thermal Enthalpies -306.358684 Eh
Sum of electronic and thermal Free Energies -306.396468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5590 -2.1506 -0.0001 2.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2202 -38.7460 -36.4902 2.6742 0.0000 -0.0005

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