GENERAL INFO

Title: /3 3_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474547
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BN7O
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: -909.335931392 Eh

Spin

S^2

S**2 before annihilation = 0.7800

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0542 -3.2356 -2.0824 15.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0577 -127.4610 -120.5540 12.0689 7.2844 10.0874

JOB |

Energies

Energy Value Units
SCF Done: -909.335931392 Eh
Zero-point correction 0.251243 Eh
Thermal correction to Energy 0.271842 Eh
Thermal correction to Enthalpy 0.272786 Eh
Thermal correction to Gibbs Free Energy 0.196542 Eh
Sum of electronic and zero-point Energies -909.084688 Eh
Sum of electronic and thermal Energies -909.064090 Eh
Sum of electronic and thermal Enthalpies -909.063145 Eh
Sum of electronic and thermal Free Energies -909.139389 Eh

Spin

S^2

S**2 before annihilation = 0.7800

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0542 -3.2356 -2.0824 15.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0577 -127.4610 -120.5540 12.0689 7.2844 10.0874

JOB |

Energies

Energy Value Units
SCF Done: -910.336969095 Eh

Energy Value Units
HF -910.3369691 Eh

Spin

S^2

S**2 before annihilation = 0.7782

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2490 -3.2147 -2.0836 15.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4776 -128.7896 -121.5423 12.1177 7.1674 10.9166

Report data Creative Commons License
This HTML file Creative Commons License