GENERAL INFO

Title: /75 75_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475618
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H34BN2O4
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: -1292.74877007 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0631 5.4682 -0.5776 5.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5634 -163.5503 -172.4265 -1.6770 11.5825 0.7142

JOB |

Energies

Energy Value Units
SCF Done: -1292.74877007 Eh
Zero-point correction 0.540939 Eh
Thermal correction to Energy 0.572818 Eh
Thermal correction to Enthalpy 0.573762 Eh
Thermal correction to Gibbs Free Energy 0.476567 Eh
Sum of electronic and zero-point Energies -1292.207831 Eh
Sum of electronic and thermal Energies -1292.175952 Eh
Sum of electronic and thermal Enthalpies -1292.175008 Eh
Sum of electronic and thermal Free Energies -1292.272203 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0631 5.4682 -0.5776 5.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5634 -163.5503 -172.4266 -1.6770 11.5825 0.7142

JOB |

Energies

Energy Value Units
SCF Done: -1294.15815211 Eh

Energy Value Units
HF -1294.1581521 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1798 5.3274 -0.7923 5.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9821 -164.7471 -174.0700 -2.0072 11.6727 0.6955

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