GENERAL INFO

Title: /112 112_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476435
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BN3O
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: -615.617942406 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5716 3.7020 -2.3374 7.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1306 -92.1119 -81.9221 8.6623 -0.5721 11.3475

JOB |

Energies

Energy Value Units
SCF Done: -615.617942406 Eh
Zero-point correction 0.238832 Eh
Thermal correction to Energy 0.255499 Eh
Thermal correction to Enthalpy 0.256443 Eh
Thermal correction to Gibbs Free Energy 0.192485 Eh
Sum of electronic and zero-point Energies -615.379111 Eh
Sum of electronic and thermal Energies -615.362443 Eh
Sum of electronic and thermal Enthalpies -615.361499 Eh
Sum of electronic and thermal Free Energies -615.425457 Eh

Spin

S^2

S**2 before annihilation = 0.7623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5716 3.7020 -2.3374 7.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1306 -92.1119 -81.9220 8.6623 -0.5721 11.3475

JOB |

Energies

Energy Value Units
SCF Done: -616.295978272 Eh

Energy Value Units
HF -616.2959783 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7592 3.7994 -2.2181 7.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4969 -93.4569 -82.5767 8.9952 -0.6407 11.6544

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