GENERAL INFO

Title: /8 8_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475705
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H15BN5O4
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: -1216.83818370 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9739 -3.7202 1.5780 10.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0373 -140.5503 -151.9995 -16.8461 -4.1723 -7.1710

JOB |

Energies

Energy Value Units
SCF Done: -1216.83818370 Eh
Zero-point correction 0.304439 Eh
Thermal correction to Energy 0.329590 Eh
Thermal correction to Enthalpy 0.330534 Eh
Thermal correction to Gibbs Free Energy 0.244209 Eh
Sum of electronic and zero-point Energies -1216.533744 Eh
Sum of electronic and thermal Energies -1216.508594 Eh
Sum of electronic and thermal Enthalpies -1216.507650 Eh
Sum of electronic and thermal Free Energies -1216.593975 Eh

Spin

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9739 -3.7202 1.5780 10.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0373 -140.5503 -151.9995 -16.8461 -4.1723 -7.1710

JOB |

Energies

Energy Value Units
SCF Done: -1218.18725230 Eh

Energy Value Units
HF -1218.1872523 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9993 -3.7402 1.4062 10.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8496 -141.9614 -152.4205 -16.6903 -4.4925 -7.6465

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