GENERAL INFO

Title: /60 60_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475267
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H32BN2O2
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: -1103.16672362 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3124 6.7722 -1.7778 7.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8241 -157.8835 -158.5633 10.4361 8.1500 1.8060

JOB |

Energies

Energy Value Units
SCF Done: -1103.16672362 Eh
Zero-point correction 0.501860 Eh
Thermal correction to Energy 0.531708 Eh
Thermal correction to Enthalpy 0.532652 Eh
Thermal correction to Gibbs Free Energy 0.436861 Eh
Sum of electronic and zero-point Energies -1102.664864 Eh
Sum of electronic and thermal Energies -1102.635016 Eh
Sum of electronic and thermal Enthalpies -1102.634072 Eh
Sum of electronic and thermal Free Energies -1102.729862 Eh

Spin

S^2

S**2 before annihilation = 0.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3124 6.7722 -1.7778 7.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8241 -157.8835 -158.5633 10.4361 8.1500 1.8060

JOB |

Energies

Energy Value Units
SCF Done: -1104.35841015 Eh

Energy Value Units
HF -1104.3584102 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0535 6.7833 -1.6489 6.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0439 -159.2128 -159.9264 11.0875 8.0493 1.7307

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