GENERAL INFO

Title: /86 86_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475890
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BN4O2
Calculation type: Geometry optimization TS
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: -746.129125182 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9837 0.4698 -1.5428 6.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5006 -88.9054 -98.3224 9.5787 -7.1389 2.3119

JOB |

Energies

Energy Value Units
SCF Done: -746.129125182 Eh
Zero-point correction 0.265115 Eh
Thermal correction to Energy 0.280914 Eh
Thermal correction to Enthalpy 0.281858 Eh
Thermal correction to Gibbs Free Energy 0.221125 Eh
Sum of electronic and zero-point Energies -745.864010 Eh
Sum of electronic and thermal Energies -745.848211 Eh
Sum of electronic and thermal Enthalpies -745.847267 Eh
Sum of electronic and thermal Free Energies -745.908000 Eh

Spin

S^2

S**2 before annihilation = 0.7573

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9837 0.4698 -1.5428 6.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5006 -88.9054 -98.3224 9.5787 -7.1389 2.3119

JOB |

Energies

Energy Value Units
SCF Done: -746.951666782 Eh

Energy Value Units
HF -746.9516668 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9489 0.5112 -1.3971 6.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6876 -89.5516 -99.3960 9.9260 -6.9779 2.2485

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