GENERAL INFO

Title: /4 4_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474768
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H15BN3O6
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: -1181.74561090 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7467 1.3435 0.7183 11.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2943 -126.9625 -132.8446 -14.9332 -1.5172 0.5296

JOB |

Energies

Energy Value Units
SCF Done: -1181.74561090 Eh
Zero-point correction 0.294830 Eh
Thermal correction to Energy 0.318845 Eh
Thermal correction to Enthalpy 0.319789 Eh
Thermal correction to Gibbs Free Energy 0.237084 Eh
Sum of electronic and zero-point Energies -1181.450780 Eh
Sum of electronic and thermal Energies -1181.426766 Eh
Sum of electronic and thermal Enthalpies -1181.425822 Eh
Sum of electronic and thermal Free Energies -1181.508527 Eh

Spin

S^2

S**2 before annihilation = 0.7608

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7467 1.3435 0.7183 11.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2943 -126.9625 -132.8446 -14.9332 -1.5172 0.5296

JOB |

Energies

Energy Value Units
SCF Done: -1183.06092116 Eh

Energy Value Units
HF -1183.0609212 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9510 1.4492 0.8735 12.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7698 -127.8389 -133.7332 -15.7440 -1.7321 1.0709

Report data Creative Commons License
This HTML file Creative Commons License