GENERAL INFO

Title: /107 107_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476319
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H31BN3O5
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: -1534.92861281 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1247 0.8415 2.3243 4.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9683 -191.4390 -211.4947 7.5511 -1.9858 3.7907

JOB |

Energies

Energy Value Units
SCF Done: -1534.92861281 Eh
Zero-point correction 0.535550 Eh
Thermal correction to Energy 0.568863 Eh
Thermal correction to Enthalpy 0.569807 Eh
Thermal correction to Gibbs Free Energy 0.468214 Eh
Sum of electronic and zero-point Energies -1534.393063 Eh
Sum of electronic and thermal Energies -1534.359750 Eh
Sum of electronic and thermal Enthalpies -1534.358806 Eh
Sum of electronic and thermal Free Energies -1534.460399 Eh

Spin

S^2

S**2 before annihilation = 0.7606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1247 0.8415 2.3243 4.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9683 -191.4390 -211.4948 7.5511 -1.9858 3.7907

JOB |

Energies

Energy Value Units
SCF Done: -1536.59945520 Eh

Energy Value Units
HF -1536.5994552 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1004 0.7195 2.2151 4.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7009 -192.5179 -212.7049 7.3782 -2.1199 3.8265

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