GENERAL INFO

Title: /137 137_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476981
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN2O4
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: -785.745696369 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5780 -0.5755 -3.6091 6.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1827 -77.8084 -101.0862 4.0639 11.1846 -2.5054

JOB |

Energies

Energy Value Units
SCF Done: -785.745696369 Eh
Zero-point correction 0.233481 Eh
Thermal correction to Energy 0.251380 Eh
Thermal correction to Enthalpy 0.252324 Eh
Thermal correction to Gibbs Free Energy 0.182520 Eh
Sum of electronic and zero-point Energies -785.512215 Eh
Sum of electronic and thermal Energies -785.494317 Eh
Sum of electronic and thermal Enthalpies -785.493372 Eh
Sum of electronic and thermal Free Energies -785.563176 Eh

Spin

S^2

S**2 before annihilation = 0.7600

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5780 -0.5755 -3.6091 6.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1827 -77.8084 -101.0862 4.0639 11.1846 -2.5054

JOB |

Energies

Energy Value Units
SCF Done: -786.626984990 Eh

Energy Value Units
HF -786.626985 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7650 -0.6725 -3.6415 6.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5372 -78.8561 -101.3248 3.9195 11.2541 -2.7568

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