GENERAL INFO

Title: /30 30_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474551
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16BN2O4
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: -901.202777849 Eh

Spin

S^2

S**2 before annihilation = 0.7867

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4054 1.1688 4.5294 7.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4987 -113.9237 -106.1208 -2.5802 0.7365 -0.4276

JOB |

Energies

Energy Value Units
SCF Done: -901.202777849 Eh
Zero-point correction 0.280787 Eh
Thermal correction to Energy 0.299065 Eh
Thermal correction to Enthalpy 0.300009 Eh
Thermal correction to Gibbs Free Energy 0.233696 Eh
Sum of electronic and zero-point Energies -900.921991 Eh
Sum of electronic and thermal Energies -900.903713 Eh
Sum of electronic and thermal Enthalpies -900.902769 Eh
Sum of electronic and thermal Free Energies -900.969082 Eh

Spin

S^2

S**2 before annihilation = 0.7867

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4055 1.1688 4.5294 7.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4987 -113.9237 -106.1208 -2.5803 0.7365 -0.4276

JOB |

Energies

Energy Value Units
SCF Done: -902.194428349 Eh

Energy Value Units
HF -902.1944283 Eh

Spin

S^2

S**2 before annihilation = 0.7852

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2621 0.9669 4.3778 7.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7524 -114.7903 -107.0124 -2.5192 1.1731 -0.2652

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