GENERAL INFO

Title: /52 52_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475073
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: -940.483511237 Eh

Spin

S^2

S**2 before annihilation = 0.7742

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4771 -0.9286 -0.4515 1.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7143 -116.5941 -116.1677 -7.9880 -17.4253 -10.5096

JOB |

Energies

Energy Value Units
SCF Done: -940.483511237 Eh
Zero-point correction 0.309062 Eh
Thermal correction to Energy 0.330241 Eh
Thermal correction to Enthalpy 0.331185 Eh
Thermal correction to Gibbs Free Energy 0.255091 Eh
Sum of electronic and zero-point Energies -940.174450 Eh
Sum of electronic and thermal Energies -940.153271 Eh
Sum of electronic and thermal Enthalpies -940.152326 Eh
Sum of electronic and thermal Free Energies -940.228420 Eh

Spin

S^2

S**2 before annihilation = 0.7742

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4771 -0.9287 -0.4515 1.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7143 -116.5941 -116.1677 -7.9880 -17.4253 -10.5096

JOB |

Energies

Energy Value Units
SCF Done: -941.523692317 Eh

Energy Value Units
HF -941.5236923 Eh

Spin

S^2

S**2 before annihilation = 0.7730

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4975 -0.6756 -0.4008 1.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3063 -117.5371 -117.4877 -8.2362 -17.7026 -10.3644

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