GENERAL INFO

Title: P_trans4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493262
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: -1351.32213721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7414 0.6041 -3.9803 6.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9295 -179.8559 -189.2384 7.2783 -4.7980 9.7670

JOB |

Energies

Energy Value Units
SCF Done: -1351.32213721 Eh
Zero-point correction 0.559203 Eh
Thermal correction to Energy 0.588720 Eh
Thermal correction to Enthalpy 0.589664 Eh
Thermal correction to Gibbs Free Energy 0.497351 Eh
Sum of electronic and zero-point Energies -1350.762934 Eh
Sum of electronic and thermal Energies -1350.733417 Eh
Sum of electronic and thermal Enthalpies -1350.732473 Eh
Sum of electronic and thermal Free Energies -1350.824786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7414 0.6041 -3.9803 6.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9294 -179.8559 -189.2384 7.2783 -4.7980 9.7670

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