GENERAL INFO

Title: /86 86_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475889
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BN4O2
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: -746.131254538 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0240 1.1836 1.4522 2.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4780 -87.2743 -88.1865 8.0573 2.0129 8.3072

JOB |

Energies

Energy Value Units
SCF Done: -746.131254538 Eh
Zero-point correction 0.264885 Eh
Thermal correction to Energy 0.282836 Eh
Thermal correction to Enthalpy 0.283780 Eh
Thermal correction to Gibbs Free Energy 0.216640 Eh
Sum of electronic and zero-point Energies -745.866370 Eh
Sum of electronic and thermal Energies -745.848419 Eh
Sum of electronic and thermal Enthalpies -745.847475 Eh
Sum of electronic and thermal Free Energies -745.914615 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0240 1.1836 1.4522 2.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4780 -87.2743 -88.1865 8.0573 2.0129 8.3072

JOB |

Energies

Energy Value Units
SCF Done: -746.958039540 Eh

Energy Value Units
HF -746.9580395 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1586 1.1054 1.4530 2.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9526 -88.2407 -89.4008 8.2366 1.9239 8.5168

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