GENERAL INFO

Title: /Reactants TMA_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476167
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H8N
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -173.636337792 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1836 -0.2265 1.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1982 -26.6449 -28.7449 0.0000 0.0000 -0.5546

JOB |

Energies

Energy Value Units
SCF Done: -173.636337792 Eh
Zero-point correction 0.107160 Eh
Thermal correction to Energy 0.112832 Eh
Thermal correction to Enthalpy 0.113776 Eh
Thermal correction to Gibbs Free Energy 0.078987 Eh
Sum of electronic and zero-point Energies -173.529178 Eh
Sum of electronic and thermal Energies -173.523506 Eh
Sum of electronic and thermal Enthalpies -173.522562 Eh
Sum of electronic and thermal Free Energies -173.557350 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1836 -0.2265 1.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1982 -26.6449 -28.7449 0.0000 0.0000 -0.5546

JOB |

Energies

Energy Value Units
SCF Done: -173.828674452 Eh

Energy Value Units
HF -173.8286745 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2211 -0.2901 1.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4473 -27.0059 -29.2951 0.0000 0.0000 -0.6072

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