GENERAL INFO

Title: /Furan_Ph P_trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228241
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C12H10O
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: -537.877852482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2378 0.6039 0.0019 0.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8112 -66.0362 -82.7728 -0.9530 -0.0054 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -537.877852482 Eh
Zero-point correction 0.186746 Eh
Thermal correction to Energy 0.197096 Eh
Thermal correction to Enthalpy 0.198040 Eh
Thermal correction to Gibbs Free Energy 0.148757 Eh
Sum of electronic and zero-point Energies -537.691106 Eh
Sum of electronic and thermal Energies -537.680757 Eh
Sum of electronic and thermal Enthalpies -537.679813 Eh
Sum of electronic and thermal Free Energies -537.729095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2378 0.6039 0.0019 0.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8112 -66.0362 -82.7728 -0.9530 -0.0054 -0.0002

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