GENERAL INFO

Title: /54 54_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475125
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H13BBrN2O
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: -3057.47364850 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9118 1.3191 -0.8002 4.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3386 -74.7143 -90.7879 -6.1105 0.8844 -5.2920

JOB |

Energies

Energy Value Units
SCF Done: -3057.47364850 Eh
Zero-point correction 0.200059 Eh
Thermal correction to Energy 0.214154 Eh
Thermal correction to Enthalpy 0.215098 Eh
Thermal correction to Gibbs Free Energy 0.155867 Eh
Sum of electronic and zero-point Energies -3057.273589 Eh
Sum of electronic and thermal Energies -3057.259494 Eh
Sum of electronic and thermal Enthalpies -3057.258550 Eh
Sum of electronic and thermal Free Energies -3057.317782 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9118 1.3191 -0.8002 4.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3386 -74.7143 -90.7879 -6.1105 0.8844 -5.2920

JOB |

Energies

Energy Value Units
SCF Done: -3058.31865518 Eh

Energy Value Units
HF -3058.3186552 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8340 1.2779 -0.7807 4.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2754 -75.4769 -91.1533 -6.1925 0.5595 -5.3725

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