GENERAL INFO

Title: /48 48_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474963
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H38BN2O4
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: -1523.57059245 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5621 -6.9829 1.0353 7.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6225 -194.0853 -205.5016 -5.5455 -4.9686 4.1813

JOB |

Energies

Energy Value Units
SCF Done: -1523.57059245 Eh
Zero-point correction 0.619413 Eh
Thermal correction to Energy 0.657683 Eh
Thermal correction to Enthalpy 0.658627 Eh
Thermal correction to Gibbs Free Energy 0.547127 Eh
Sum of electronic and zero-point Energies -1522.951179 Eh
Sum of electronic and thermal Energies -1522.912910 Eh
Sum of electronic and thermal Enthalpies -1522.911966 Eh
Sum of electronic and thermal Free Energies -1523.023465 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5621 -6.9829 1.0353 7.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6225 -194.0852 -205.5016 -5.5455 -4.9686 4.1813

JOB |

Energies

Energy Value Units
SCF Done: -1525.21636813 Eh

Energy Value Units
HF -1525.2163681 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6121 -6.8020 1.2291 6.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4559 -196.1297 -207.4621 -5.7252 -5.4553 4.7562

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