GENERAL INFO

Title: /Furan_Ph P_cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228242
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: -537.872541374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9879 -0.1813 -0.0064 1.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8034 -64.6601 -79.1854 -0.1003 -3.2396 -0.3863

JOB |

Energies

Energy Value Units
SCF Done: -537.872541374 Eh
Zero-point correction 0.186869 Eh
Thermal correction to Energy 0.197022 Eh
Thermal correction to Enthalpy 0.197966 Eh
Thermal correction to Gibbs Free Energy 0.149443 Eh
Sum of electronic and zero-point Energies -537.685672 Eh
Sum of electronic and thermal Energies -537.675519 Eh
Sum of electronic and thermal Enthalpies -537.674575 Eh
Sum of electronic and thermal Free Energies -537.723098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9879 -0.1813 -0.0064 1.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8034 -64.6601 -79.1854 -0.1003 -3.2396 -0.3863

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