GENERAL INFO

Title: /3 3_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474549
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BN7O
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: -909.274374350 Eh

Spin

S^2

S**2 before annihilation = 0.7645

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1572 -8.3259 -4.3194 14.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8899 -129.2964 -122.9416 9.5578 13.2988 10.1292

JOB |

Energies

Energy Value Units
SCF Done: -909.274374350 Eh
Zero-point correction 0.247823 Eh
Thermal correction to Energy 0.267322 Eh
Thermal correction to Enthalpy 0.268266 Eh
Thermal correction to Gibbs Free Energy 0.197511 Eh
Sum of electronic and zero-point Energies -909.026551 Eh
Sum of electronic and thermal Energies -909.007053 Eh
Sum of electronic and thermal Enthalpies -909.006108 Eh
Sum of electronic and thermal Free Energies -909.076863 Eh

Spin

S^2

S**2 before annihilation = 0.7645

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1572 -8.3259 -4.3194 14.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8899 -129.2964 -122.9416 9.5578 13.2988 10.1292

JOB |

Energies

Energy Value Units
SCF Done: -910.275288348 Eh

Energy Value Units
HF -910.2752883 Eh

Spin

S^2

S**2 before annihilation = 0.7653

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1625 -8.5647 -4.5642 14.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9961 -131.2795 -124.2739 9.9897 13.8266 10.9008

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