GENERAL INFO

Title: /52 52_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475074
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H18BN2O4
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: -940.439807664 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9396 -2.6096 2.5795 6.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0004 -108.9429 -122.1109 -1.6250 -11.4933 -0.1797

JOB |

Energies

Energy Value Units
SCF Done: -940.439807664 Eh
Zero-point correction 0.306192 Eh
Thermal correction to Energy 0.327308 Eh
Thermal correction to Enthalpy 0.328252 Eh
Thermal correction to Gibbs Free Energy 0.251643 Eh
Sum of electronic and zero-point Energies -940.133616 Eh
Sum of electronic and thermal Energies -940.112500 Eh
Sum of electronic and thermal Enthalpies -940.111555 Eh
Sum of electronic and thermal Free Energies -940.188165 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9396 -2.6096 2.5795 6.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0004 -108.9429 -122.1109 -1.6250 -11.4933 -0.1797

JOB |

Energies

Energy Value Units
SCF Done: -941.480214563 Eh

Energy Value Units
HF -941.4802146 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7870 -2.5334 2.6293 6.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4803 -109.8541 -123.3523 -1.3939 -11.9429 0.2670

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