GENERAL INFO

Title: B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305588
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C20H23IN2OPd
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1384.67287913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2874 1.5504 3.3560 7.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1553 -168.1497 -163.3550 -2.3245 15.8799 -1.9230

JOB |

Energies

Energy Value Units
SCF Done: -1384.67287913 Eh
Zero-point correction 0.394131 Eh
Thermal correction to Energy 0.419087 Eh
Thermal correction to Enthalpy 0.420031 Eh
Thermal correction to Gibbs Free Energy 0.336536 Eh
Sum of electronic and zero-point Energies -1384.278749 Eh
Sum of electronic and thermal Energies -1384.253792 Eh
Sum of electronic and thermal Enthalpies -1384.252848 Eh
Sum of electronic and thermal Free Energies -1384.336343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2874 1.5504 3.3560 7.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1554 -168.1497 -163.3550 -2.3246 15.8800 -1.9230

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