GENERAL INFO

Title: /Reactant_Structures furan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328501
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C4H4O
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

JOB |

Energies

Energy Value Units
SCF Done: -229.758464103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.6522 0.0000 0.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4235 -27.7814 -31.8382 -0.0003 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -229.758464103 Eh
Zero-point correction 0.071076 Eh
Thermal correction to Energy 0.074722 Eh
Thermal correction to Enthalpy 0.075666 Eh
Thermal correction to Gibbs Free Energy 0.044836 Eh
Sum of electronic and zero-point Energies -229.687388 Eh
Sum of electronic and thermal Energies -229.683742 Eh
Sum of electronic and thermal Enthalpies -229.682798 Eh
Sum of electronic and thermal Free Energies -229.713628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.6522 0.0000 0.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4235 -27.7814 -31.8382 -0.0003 -0.0003 -0.0002

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