GENERAL INFO

Title: P3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248818
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C20H25BO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -952.734549571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9853 0.5233 0.3487 2.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6161 -132.2451 -134.0995 -1.8948 -0.2241 -2.1159

JOB |

Energies

Energy Value Units
SCF Done: -952.734549571 Eh
Zero-point correction 0.411317 Eh
Thermal correction to Energy 0.432810 Eh
Thermal correction to Enthalpy 0.433754 Eh
Thermal correction to Gibbs Free Energy 0.359434 Eh
Sum of electronic and zero-point Energies -952.323233 Eh
Sum of electronic and thermal Energies -952.301740 Eh
Sum of electronic and thermal Enthalpies -952.300796 Eh
Sum of electronic and thermal Free Energies -952.375116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9853 0.5233 0.3487 2.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6163 -132.2452 -134.0995 -1.8948 -0.2241 -2.1158

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