GENERAL INFO

Title: /27 27_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474466
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H18BN4O4
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: -1240.24998499 Eh

Spin

S^2

S**2 before annihilation = 0.7675

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7844 -1.0190 -1.3092 2.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5216 -160.1095 -154.5290 -1.7120 -5.7551 -17.5239

JOB |

Energies

Energy Value Units
SCF Done: -1240.24998499 Eh
Zero-point correction 0.353850 Eh
Thermal correction to Energy 0.378423 Eh
Thermal correction to Enthalpy 0.379367 Eh
Thermal correction to Gibbs Free Energy 0.295560 Eh
Sum of electronic and zero-point Energies -1239.896135 Eh
Sum of electronic and thermal Energies -1239.871562 Eh
Sum of electronic and thermal Enthalpies -1239.870618 Eh
Sum of electronic and thermal Free Energies -1239.954425 Eh

Spin

S^2

S**2 before annihilation = 0.7675

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7844 -1.0190 -1.3092 2.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5216 -160.1095 -154.5290 -1.7120 -5.7551 -17.5239

JOB |

Energies

Energy Value Units
SCF Done: -1241.60394222 Eh

Energy Value Units
HF -1241.6039422 Eh

Spin

S^2

S**2 before annihilation = 0.7676

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6012 -1.0650 -1.4546 2.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7433 -161.2110 -156.0614 -1.1524 -5.7356 -18.1263

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