GENERAL INFO

Title: 58__me_benzopyrrolidine_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477671
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H19BN
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -548.122708756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.3548 0.4641 -0.4288 26.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
85.2132 -65.1561 -80.1732 -1.1358 -4.4239 -2.2264

JOB |

Energies

Energy Value Units
SCF Done: -548.122708756 Eh
Zero-point correction 0.295991 Eh
Thermal correction to Energy 0.309597 Eh
Thermal correction to Enthalpy 0.310541 Eh
Thermal correction to Gibbs Free Energy 0.256467 Eh
Sum of electronic and zero-point Energies -547.826717 Eh
Sum of electronic and thermal Energies -547.813111 Eh
Sum of electronic and thermal Enthalpies -547.812167 Eh
Sum of electronic and thermal Free Energies -547.866241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.3548 0.4641 -0.4288 26.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
85.2132 -65.1561 -80.1732 -1.1358 -4.4239 -2.2264

Report data Creative Commons License
This HTML file Creative Commons License