GENERAL INFO

Title: /30 30_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474550
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: -901.196962302 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1670 -4.6804 -0.4309 4.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9843 -108.0460 -103.6349 19.9122 3.4324 -10.1073

JOB |

Energies

Energy Value Units
SCF Done: -901.196962302 Eh
Zero-point correction 0.280310 Eh
Thermal correction to Energy 0.300329 Eh
Thermal correction to Enthalpy 0.301274 Eh
Thermal correction to Gibbs Free Energy 0.226604 Eh
Sum of electronic and zero-point Energies -900.916652 Eh
Sum of electronic and thermal Energies -900.896633 Eh
Sum of electronic and thermal Enthalpies -900.895689 Eh
Sum of electronic and thermal Free Energies -900.970358 Eh

Spin

S^2

S**2 before annihilation = 0.7609

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1670 -4.6804 -0.4309 4.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9843 -108.0460 -103.6349 19.9122 3.4324 -10.1073

JOB |

Energies

Energy Value Units
SCF Done: -902.196484415 Eh

Energy Value Units
HF -902.1964844 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2757 -4.5197 -0.3110 4.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5161 -108.9934 -104.6575 20.5761 3.5333 -9.8845

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