GENERAL INFO

Title: P_cis6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493259
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: -1351.32425451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5340 0.1064 -0.1262 4.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3001 -170.6026 -180.4487 -3.1046 -10.8560 -7.0256

JOB |

Energies

Energy Value Units
SCF Done: -1351.32425451 Eh
Zero-point correction 0.559017 Eh
Thermal correction to Energy 0.587971 Eh
Thermal correction to Enthalpy 0.588915 Eh
Thermal correction to Gibbs Free Energy 0.499235 Eh
Sum of electronic and zero-point Energies -1350.765238 Eh
Sum of electronic and thermal Energies -1350.736283 Eh
Sum of electronic and thermal Enthalpies -1350.735339 Eh
Sum of electronic and thermal Free Energies -1350.825020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5340 0.1064 -0.1262 4.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3001 -170.6026 -180.4487 -3.1046 -10.8560 -7.0256

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