GENERAL INFO

Title: /Furan_Ph IM0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228249
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C18H22BO3
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: -948.768545000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4324 -1.9908 -0.2974 3.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3519 -140.2852 -140.0009 3.2647 2.5112 5.5356

JOB |

Energies

Energy Value Units
SCF Done: -948.768545000 Eh
Zero-point correction 0.366103 Eh
Thermal correction to Energy 0.386803 Eh
Thermal correction to Enthalpy 0.387747 Eh
Thermal correction to Gibbs Free Energy 0.316266 Eh
Sum of electronic and zero-point Energies -948.402442 Eh
Sum of electronic and thermal Energies -948.381742 Eh
Sum of electronic and thermal Enthalpies -948.380798 Eh
Sum of electronic and thermal Free Energies -948.452279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4324 -1.9908 -0.2974 3.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3519 -140.2852 -140.0009 3.2647 2.5112 5.5356

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