GENERAL INFO

Title: /1 1_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474053
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H13BN5O5
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: -1252.71694941 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1287 4.1547 1.4036 11.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1920 -145.8817 -148.2548 -20.9185 -0.5222 14.9533

JOB |

Energies

Energy Value Units
SCF Done: -1252.71694941 Eh
Zero-point correction 0.280082 Eh
Thermal correction to Energy 0.305147 Eh
Thermal correction to Enthalpy 0.306091 Eh
Thermal correction to Gibbs Free Energy 0.220867 Eh
Sum of electronic and zero-point Energies -1252.436867 Eh
Sum of electronic and thermal Energies -1252.411802 Eh
Sum of electronic and thermal Enthalpies -1252.410858 Eh
Sum of electronic and thermal Free Energies -1252.496082 Eh

Spin

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1287 4.1547 1.4036 11.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1920 -145.8817 -148.2548 -20.9185 -0.5222 14.9533

JOB |

Energies

Energy Value Units
SCF Done: -1254.11138145 Eh

Energy Value Units
HF -1254.1113815 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2386 4.1778 1.2012 12.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7565 -147.6582 -148.5681 -21.1025 -0.3435 15.4686

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