GENERAL INFO

Title: C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305587
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: -1384.68878258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9819 7.7642 -4.1810 9.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3116 -187.8582 -169.8822 -10.5496 -10.0640 2.6980

JOB |

Energies

Energy Value Units
SCF Done: -1384.68878258 Eh
Zero-point correction 0.394837 Eh
Thermal correction to Energy 0.419612 Eh
Thermal correction to Enthalpy 0.420556 Eh
Thermal correction to Gibbs Free Energy 0.336772 Eh
Sum of electronic and zero-point Energies -1384.293946 Eh
Sum of electronic and thermal Energies -1384.269171 Eh
Sum of electronic and thermal Enthalpies -1384.268227 Eh
Sum of electronic and thermal Free Energies -1384.352011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9819 7.7641 -4.1810 9.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3115 -187.8582 -169.8821 -10.5496 -10.0640 2.6980

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