GENERAL INFO

Title: /108 108_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476340
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H28BN2O8
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: -1741.95990475 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1570 -4.0437 -4.5637 7.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5406 -197.4946 -205.5743 -13.0073 11.4956 -4.0453

JOB |

Energies

Energy Value Units
SCF Done: -1741.95990475 Eh
Zero-point correction 0.517632 Eh
Thermal correction to Energy 0.553821 Eh
Thermal correction to Enthalpy 0.554765 Eh
Thermal correction to Gibbs Free Energy 0.445747 Eh
Sum of electronic and zero-point Energies -1741.442272 Eh
Sum of electronic and thermal Energies -1741.406084 Eh
Sum of electronic and thermal Enthalpies -1741.405140 Eh
Sum of electronic and thermal Free Energies -1741.514158 Eh

Spin

S^2

S**2 before annihilation = 0.7598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1570 -4.0438 -4.5637 7.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5406 -197.4946 -205.5743 -13.0073 11.4956 -4.0453

JOB |

Energies

Energy Value Units
SCF Done: -1743.87195239 Eh

Energy Value Units
HF -1743.8719524 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2220 -3.9520 -4.5887 7.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1015 -199.5203 -207.1195 -13.6437 12.0018 -3.8232

Report data Creative Commons License
This HTML file Creative Commons License