GENERAL INFO

Title: /101 101_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476199
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H14BCl2N2O
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: -1442.33503887 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0093 1.2043 1.3032 6.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1585 -87.9769 -97.7080 -4.6628 -6.4864 -0.0740

JOB |

Energies

Energy Value Units
SCF Done: -1442.33503887 Eh
Zero-point correction 0.220737 Eh
Thermal correction to Energy 0.237075 Eh
Thermal correction to Enthalpy 0.238019 Eh
Thermal correction to Gibbs Free Energy 0.174530 Eh
Sum of electronic and zero-point Energies -1442.114302 Eh
Sum of electronic and thermal Energies -1442.097964 Eh
Sum of electronic and thermal Enthalpies -1442.097019 Eh
Sum of electronic and thermal Free Energies -1442.160509 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0093 1.2043 1.3032 6.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1585 -87.9769 -97.7080 -4.6628 -6.4864 -0.0740

JOB |

Energies

Energy Value Units
SCF Done: -1443.22156612 Eh

Energy Value Units
HF -1443.2215661 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8815 1.1084 1.2129 6.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3821 -88.6495 -98.2976 -4.1806 -6.2209 -0.0118

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