GENERAL INFO

Title: P_trans6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493263
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William: Tantillo, Dean
Formula: C25H34BNO4
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1351.31713288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9736 -1.3073 2.9866 4.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9020 -184.8531 -177.8423 -2.8257 -0.9876 3.2597

JOB |

Energies

Energy Value Units
SCF Done: -1351.31713288 Eh
Zero-point correction 0.559207 Eh
Thermal correction to Energy 0.588668 Eh
Thermal correction to Enthalpy 0.589612 Eh
Thermal correction to Gibbs Free Energy 0.497473 Eh
Sum of electronic and zero-point Energies -1350.757925 Eh
Sum of electronic and thermal Energies -1350.728465 Eh
Sum of electronic and thermal Enthalpies -1350.727521 Eh
Sum of electronic and thermal Free Energies -1350.819659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9736 -1.3073 2.9866 4.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9019 -184.8531 -177.8423 -2.8256 -0.9876 3.2597

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