GENERAL INFO

Title: /4 4_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474787
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16BN4O2
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: -860.283776230 Eh

Spin

S^2

S**2 before annihilation = 0.7639

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8123 -1.2201 0.1561 12.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5191 -116.1440 -105.9034 -12.7499 1.4023 -0.0593

JOB |

Energies

Energy Value Units
SCF Done: -860.283776230 Eh
Zero-point correction 0.279619 Eh
Thermal correction to Energy 0.299548 Eh
Thermal correction to Enthalpy 0.300492 Eh
Thermal correction to Gibbs Free Energy 0.226321 Eh
Sum of electronic and zero-point Energies -860.004157 Eh
Sum of electronic and thermal Energies -859.984229 Eh
Sum of electronic and thermal Enthalpies -859.983284 Eh
Sum of electronic and thermal Free Energies -860.057455 Eh

Spin

S^2

S**2 before annihilation = 0.7639

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8123 -1.2201 0.1561 12.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5191 -116.1440 -105.9034 -12.7499 1.4023 -0.0593

JOB |

Energies

Energy Value Units
SCF Done: -861.228786425 Eh

Energy Value Units
HF -861.2287864 Eh

Spin

S^2

S**2 before annihilation = 0.7631

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1836 -1.1585 0.1511 13.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7090 -116.7974 -106.3809 -13.0326 1.4175 -0.1606

Report data Creative Commons License
This HTML file Creative Commons License