GENERAL INFO

Title: /54 54_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475135
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: -3038.84724421 Eh

Spin

S^2

S**2 before annihilation = 0.7798

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4809 0.4072 -1.4425 1.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9021 -84.3423 -84.9409 -4.1997 0.6379 -7.4444

JOB |

Energies

Energy Value Units
SCF Done: -3038.84724421 Eh
Zero-point correction 0.232958 Eh
Thermal correction to Energy 0.248711 Eh
Thermal correction to Enthalpy 0.249655 Eh
Thermal correction to Gibbs Free Energy 0.186909 Eh
Sum of electronic and zero-point Energies -3038.614287 Eh
Sum of electronic and thermal Energies -3038.598534 Eh
Sum of electronic and thermal Enthalpies -3038.597589 Eh
Sum of electronic and thermal Free Energies -3038.660335 Eh

Spin

S^2

S**2 before annihilation = 0.7798

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4809 0.4072 -1.4425 1.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9021 -84.3423 -84.9409 -4.1997 0.6378 -7.4444

JOB |

Energies

Energy Value Units
SCF Done: -3039.66656836 Eh

Energy Value Units
HF -3039.6665684 Eh

Spin

S^2

S**2 before annihilation = 0.7792

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3598 0.4923 -1.3086 1.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0217 -85.1483 -85.6928 -4.1144 0.7065 -7.2638

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