GENERAL INFO

Title: O_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486361
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C4H4O
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: -229.867176913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5489 0.0001 0.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3698 -28.1073 -31.4546 -0.0000 0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -229.867176913 Eh
Zero-point correction 0.070107 Eh
Thermal correction to Energy 0.073796 Eh
Thermal correction to Enthalpy 0.074741 Eh
Thermal correction to Gibbs Free Energy 0.043844 Eh
Sum of electronic and zero-point Energies -229.797070 Eh
Sum of electronic and thermal Energies -229.793381 Eh
Sum of electronic and thermal Enthalpies -229.792436 Eh
Sum of electronic and thermal Free Energies -229.823333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5489 0.0001 0.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3698 -28.1073 -31.4546 -0.0000 0.0004 -0.0003

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