GENERAL INFO

Title: /54 54_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475136
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H16BBrN3
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: -3038.82941199 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7607 -1.7442 -1.8331 4.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1459 -92.2117 -81.7261 -9.3061 0.2696 -11.9507

JOB |

Energies

Energy Value Units
SCF Done: -3038.82941199 Eh
Zero-point correction 0.231335 Eh
Thermal correction to Energy 0.247341 Eh
Thermal correction to Enthalpy 0.248285 Eh
Thermal correction to Gibbs Free Energy 0.185603 Eh
Sum of electronic and zero-point Energies -3038.598077 Eh
Sum of electronic and thermal Energies -3038.582071 Eh
Sum of electronic and thermal Enthalpies -3038.581127 Eh
Sum of electronic and thermal Free Energies -3038.643809 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7607 -1.7442 -1.8331 4.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1459 -92.2117 -81.7261 -9.3061 0.2696 -11.9507

JOB |

Energies

Energy Value Units
SCF Done: -3039.64972410 Eh

Energy Value Units
HF -3039.6497241 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6123 -1.6100 -1.6685 4.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9822 -92.8434 -82.7052 -8.8886 0.7074 -11.9532

Report data Creative Commons License
This HTML file Creative Commons License