GENERAL INFO

Title: 1z_R_NO2.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492842
Program: Gaussian 16 ES64L-G16RevA.03
Author: Tantillo, Dean
Formula: C28H37NO9Si
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -2109.79559739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4415 0.2537 0.7946 10.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0844 -221.1935 -239.4238 -5.5024 0.3082 2.2287

JOB |

Energies

Energy Value Units
SCF Done: -2109.79559739 Eh
Zero-point correction 0.624579 Eh
Thermal correction to Energy 0.666406 Eh
Thermal correction to Enthalpy 0.667350 Eh
Thermal correction to Gibbs Free Energy 0.548112 Eh
Sum of electronic and zero-point Energies -2109.171018 Eh
Sum of electronic and thermal Energies -2109.129192 Eh
Sum of electronic and thermal Enthalpies -2109.128248 Eh
Sum of electronic and thermal Free Energies -2109.247485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4415 0.2537 0.7947 10.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0845 -221.1934 -239.4238 -5.5023 0.3082 2.2287

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