GENERAL INFO

Title: /72 72_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475553
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H17BN3O4
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: -956.545082133 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4786 11.1223 0.4815 11.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1678 -113.1701 -114.7417 -3.4746 -11.7866 -2.0964

JOB |

Energies

Energy Value Units
SCF Done: -956.545082133 Eh
Zero-point correction 0.297636 Eh
Thermal correction to Energy 0.317619 Eh
Thermal correction to Enthalpy 0.318563 Eh
Thermal correction to Gibbs Free Energy 0.247912 Eh
Sum of electronic and zero-point Energies -956.247446 Eh
Sum of electronic and thermal Energies -956.227463 Eh
Sum of electronic and thermal Enthalpies -956.226519 Eh
Sum of electronic and thermal Free Energies -956.297170 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4786 11.1223 0.4815 11.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1679 -113.1701 -114.7417 -3.4747 -11.7866 -2.0964

JOB |

Energies

Energy Value Units
SCF Done: -957.604608649 Eh

Energy Value Units
HF -957.6046086 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4295 11.0553 0.5076 11.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2358 -114.5022 -116.1026 -3.8232 -12.2219 -2.1897

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