GENERAL INFO

Title: /28 28_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474486
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H20BN2O4
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: -1208.20704077 Eh

Spin

S^2

S**2 before annihilation = 0.7657

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6966 2.0157 1.5650 4.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9068 -135.1868 -163.7257 -3.9056 -17.2980 16.6057

JOB |

Energies

Energy Value Units
SCF Done: -1208.20704077 Eh
Zero-point correction 0.376997 Eh
Thermal correction to Energy 0.401097 Eh
Thermal correction to Enthalpy 0.402041 Eh
Thermal correction to Gibbs Free Energy 0.320758 Eh
Sum of electronic and zero-point Energies -1207.830043 Eh
Sum of electronic and thermal Energies -1207.805944 Eh
Sum of electronic and thermal Enthalpies -1207.805000 Eh
Sum of electronic and thermal Free Energies -1207.886283 Eh

Spin

S^2

S**2 before annihilation = 0.7657

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6966 2.0157 1.5650 4.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9068 -135.1869 -163.7258 -3.9056 -17.2980 16.6057

JOB |

Energies

Energy Value Units
SCF Done: -1209.51952043 Eh

Energy Value Units
HF -1209.5195204 Eh

Spin

S^2

S**2 before annihilation = 0.7658

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5174 1.9487 1.7706 4.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7262 -136.4098 -165.4069 -3.9024 -17.3642 16.7316

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