GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493240
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: -1351.32516059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0832 1.3024 -1.5196 4.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0433 -172.2545 -186.9151 1.9461 2.9552 -2.7854

JOB |

Energies

Energy Value Units
SCF Done: -1351.32516059 Eh
Zero-point correction 0.558970 Eh
Thermal correction to Energy 0.588531 Eh
Thermal correction to Enthalpy 0.589475 Eh
Thermal correction to Gibbs Free Energy 0.495971 Eh
Sum of electronic and zero-point Energies -1350.766190 Eh
Sum of electronic and thermal Energies -1350.736630 Eh
Sum of electronic and thermal Enthalpies -1350.735685 Eh
Sum of electronic and thermal Free Energies -1350.829189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0832 1.3024 -1.5196 4.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0433 -172.2544 -186.9151 1.9461 2.9552 -2.7854

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