GENERAL INFO

Title: /12 12_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474143
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H12BN6O2
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: -1005.29336977 Eh

Spin

S^2

S**2 before annihilation = 0.8287

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2333 2.6122 0.4922 15.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7898 -126.8558 -129.0174 7.7674 1.2646 1.6130

JOB |

Energies

Energy Value Units
SCF Done: -1005.29336977 Eh
Zero-point correction 0.251255 Eh
Thermal correction to Energy 0.271272 Eh
Thermal correction to Enthalpy 0.272217 Eh
Thermal correction to Gibbs Free Energy 0.200710 Eh
Sum of electronic and zero-point Energies -1005.042115 Eh
Sum of electronic and thermal Energies -1005.022097 Eh
Sum of electronic and thermal Enthalpies -1005.021153 Eh
Sum of electronic and thermal Free Energies -1005.092660 Eh

Spin

S^2

S**2 before annihilation = 0.8287

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2333 2.6122 0.4922 15.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7898 -126.8558 -129.0174 7.7674 1.2646 1.6130

JOB |

Energies

Energy Value Units
SCF Done: -1006.39873991 Eh

Energy Value Units
HF -1006.3987399 Eh

Spin

S^2

S**2 before annihilation = 0.8273

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4523 2.6141 0.4931 15.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8559 -128.2220 -130.2162 7.6145 1.4200 1.4740

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