GENERAL INFO

Title: /Furan_Me IM0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228231
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C13H20BO3
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -757.229698193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3349 -1.5971 0.6761 2.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8494 -115.7477 -114.1197 -0.2192 -1.9535 -0.8026

JOB |

Energies

Energy Value Units
SCF Done: -757.229698193 Eh
Zero-point correction 0.311485 Eh
Thermal correction to Energy 0.329298 Eh
Thermal correction to Enthalpy 0.330242 Eh
Thermal correction to Gibbs Free Energy 0.266846 Eh
Sum of electronic and zero-point Energies -756.918213 Eh
Sum of electronic and thermal Energies -756.900400 Eh
Sum of electronic and thermal Enthalpies -756.899456 Eh
Sum of electronic and thermal Free Energies -756.962852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3349 -1.5971 0.6761 2.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8494 -115.7477 -114.1197 -0.2192 -1.9535 -0.8026

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