GENERAL INFO

Title: /54 54_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475117
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BBrN2O4
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: -3360.26978052 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4908 2.9554 -3.6231 6.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2170 -96.7607 -120.7597 16.5988 -7.1044 -4.3426

JOB |

Energies

Energy Value Units
SCF Done: -3360.26978052 Eh
Zero-point correction 0.245773 Eh
Thermal correction to Energy 0.266022 Eh
Thermal correction to Enthalpy 0.266966 Eh
Thermal correction to Gibbs Free Energy 0.192923 Eh
Sum of electronic and zero-point Energies -3360.024008 Eh
Sum of electronic and thermal Energies -3360.003758 Eh
Sum of electronic and thermal Enthalpies -3360.002814 Eh
Sum of electronic and thermal Free Energies -3360.076858 Eh

Spin

S^2

S**2 before annihilation = 0.7599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4908 2.9554 -3.6231 6.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2170 -96.7607 -120.7597 16.5988 -7.1044 -4.3426

JOB |

Energies

Energy Value Units
SCF Done: -3361.46242147 Eh

Energy Value Units
HF -3361.4624215 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5650 3.0021 -3.4932 6.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0949 -98.1525 -121.1415 16.6600 -7.0028 -4.3379

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