GENERAL INFO

Title: /2 2_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474323
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H11BN5O2
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: -950.004297445 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8855 3.4473 -0.0804 13.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9109 -123.6995 -124.8305 14.3029 12.6189 0.5354

JOB |

Energies

Energy Value Units
SCF Done: -950.004297445 Eh
Zero-point correction 0.234850 Eh
Thermal correction to Energy 0.254069 Eh
Thermal correction to Enthalpy 0.255013 Eh
Thermal correction to Gibbs Free Energy 0.184094 Eh
Sum of electronic and zero-point Energies -949.769447 Eh
Sum of electronic and thermal Energies -949.750228 Eh
Sum of electronic and thermal Enthalpies -949.749284 Eh
Sum of electronic and thermal Free Energies -949.820203 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8855 3.4473 -0.0804 13.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9109 -123.6995 -124.8305 14.3029 12.6189 0.5354

JOB |

Energies

Energy Value Units
SCF Done: -951.048665815 Eh

Energy Value Units
HF -951.0486658 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0808 3.6265 -0.2284 13.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1009 -125.4981 -125.7183 14.7721 13.0308 0.7343

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