GENERAL INFO

Title: /114 114_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476488
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H18BCl3N3O4
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: -2489.52664541 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1814 -2.1347 0.2404 3.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5455 -182.4482 -176.8842 -5.2721 0.9164 -1.7255

JOB |

Energies

Energy Value Units
SCF Done: -2489.52664541 Eh
Zero-point correction 0.337071 Eh
Thermal correction to Energy 0.364340 Eh
Thermal correction to Enthalpy 0.365284 Eh
Thermal correction to Gibbs Free Energy 0.276392 Eh
Sum of electronic and zero-point Energies -2489.189574 Eh
Sum of electronic and thermal Energies -2489.162306 Eh
Sum of electronic and thermal Enthalpies -2489.161362 Eh
Sum of electronic and thermal Free Energies -2489.250254 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1814 -2.1347 0.2404 3.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5455 -182.4482 -176.8842 -5.2721 0.9163 -1.7255

JOB |

Energies

Energy Value Units
SCF Done: -2491.21723749 Eh

Energy Value Units
HF -2491.2172375 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4397 -2.2454 0.2452 4.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9546 -183.7819 -177.7771 -5.5707 1.1728 -2.0085

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