GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194805
Program: Gaussian 16 ES64L-G16RevA.03
Author: Deng, Chao
Formula: C19H25NO3PRh
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -1469.70314314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5709 -2.8037 5.1624 5.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7382 -166.8144 -161.7184 -2.3786 0.3314 14.0938

JOB |

Energies

Energy Value Units
SCF Done: -1469.70314314 Eh
Zero-point correction 0.409102 Eh
Thermal correction to Energy 0.434654 Eh
Thermal correction to Enthalpy 0.435599 Eh
Thermal correction to Gibbs Free Energy 0.353582 Eh
Sum of electronic and zero-point Energies -1469.294041 Eh
Sum of electronic and thermal Energies -1469.268489 Eh
Sum of electronic and thermal Enthalpies -1469.267544 Eh
Sum of electronic and thermal Free Energies -1469.349561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5709 -2.8038 5.1624 5.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7383 -166.8145 -161.7184 -2.3786 0.3313 14.0938

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