GENERAL INFO

Title: /40 41_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474804
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H13BNO2
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: -580.188802919 Eh

Spin

S^2

S**2 before annihilation = 0.7906

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6461 -1.5172 1.4090 2.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8075 -70.7791 -76.5098 0.9292 2.8539 2.8810

JOB |

Energies

Energy Value Units
SCF Done: -580.188802919 Eh
Zero-point correction 0.208820 Eh
Thermal correction to Energy 0.223099 Eh
Thermal correction to Enthalpy 0.224043 Eh
Thermal correction to Gibbs Free Energy 0.164671 Eh
Sum of electronic and zero-point Energies -579.979983 Eh
Sum of electronic and thermal Energies -579.965704 Eh
Sum of electronic and thermal Enthalpies -579.964760 Eh
Sum of electronic and thermal Free Energies -580.024132 Eh

Spin

S^2

S**2 before annihilation = 0.7906

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6461 -1.5172 1.4090 2.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8075 -70.7791 -76.5098 0.9292 2.8539 2.8810

JOB |

Energies

Energy Value Units
SCF Done: -580.828528050 Eh

Energy Value Units
HF -580.828528 Eh

Spin

S^2

S**2 before annihilation = 0.7891

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6261 -1.3667 1.5173 2.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7233 -70.9277 -76.9589 0.7384 3.3202 2.8185

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