GENERAL INFO

Title: /101 101_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476194
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BCl2N2O2
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: -1555.57678081 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4578 3.1069 -1.0977 3.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1772 -113.0945 -106.1405 5.6562 -4.9117 -2.5672

JOB |

Energies

Energy Value Units
SCF Done: -1555.57678081 Eh
Zero-point correction 0.229596 Eh
Thermal correction to Energy 0.248789 Eh
Thermal correction to Enthalpy 0.249733 Eh
Thermal correction to Gibbs Free Energy 0.180249 Eh
Sum of electronic and zero-point Energies -1555.347184 Eh
Sum of electronic and thermal Energies -1555.327992 Eh
Sum of electronic and thermal Enthalpies -1555.327048 Eh
Sum of electronic and thermal Free Energies -1555.396532 Eh

Spin

S^2

S**2 before annihilation = 0.7571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4578 3.1069 -1.0977 3.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1772 -113.0945 -106.1405 5.6562 -4.9117 -2.5672

JOB |

Energies

Energy Value Units
SCF Done: -1556.59191620 Eh

Energy Value Units
HF -1556.5919162 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2263 2.9446 -1.1657 3.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9336 -113.5198 -107.2884 5.6558 -5.1740 -2.6441

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