GENERAL INFO

Title: /107 107_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476321
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H29BN3O3
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: -1345.36169785 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1446 -0.2592 2.2675 2.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6158 -172.8011 -184.0233 8.8004 -5.6567 -0.9206

JOB |

Energies

Energy Value Units
SCF Done: -1345.36169785 Eh
Zero-point correction 0.499025 Eh
Thermal correction to Energy 0.529090 Eh
Thermal correction to Enthalpy 0.530034 Eh
Thermal correction to Gibbs Free Energy 0.435033 Eh
Sum of electronic and zero-point Energies -1344.862673 Eh
Sum of electronic and thermal Energies -1344.832608 Eh
Sum of electronic and thermal Enthalpies -1344.831664 Eh
Sum of electronic and thermal Free Energies -1344.926665 Eh

Spin

S^2

S**2 before annihilation = 0.7571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1446 -0.2592 2.2675 2.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6158 -172.8011 -184.0233 8.8003 -5.6567 -0.9206

JOB |

Energies

Energy Value Units
SCF Done: -1346.81272085 Eh

Energy Value Units
HF -1346.8127208 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2526 -0.2979 2.1435 2.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1622 -174.0981 -184.7687 9.2645 -5.7899 -0.8279

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