GENERAL INFO

Title: /141 141_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477057
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H20BN2O2
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: -1019.75483437 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7692 -0.4810 -2.2007 2.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6825 -137.6998 -140.4486 -3.9350 -4.5421 2.2930

JOB |

Energies

Energy Value Units
SCF Done: -1019.75483437 Eh
Zero-point correction 0.355077 Eh
Thermal correction to Energy 0.377704 Eh
Thermal correction to Enthalpy 0.378648 Eh
Thermal correction to Gibbs Free Energy 0.299750 Eh
Sum of electronic and zero-point Energies -1019.399758 Eh
Sum of electronic and thermal Energies -1019.377130 Eh
Sum of electronic and thermal Enthalpies -1019.376186 Eh
Sum of electronic and thermal Free Energies -1019.455084 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7692 -0.4810 -2.2007 2.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6826 -137.6998 -140.4486 -3.9350 -4.5421 2.2930

JOB |

Energies

Energy Value Units
SCF Done: -1020.85312192 Eh

Energy Value Units
HF -1020.8531219 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8936 -0.4114 -2.0795 2.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4410 -138.7805 -141.1619 -4.2353 -4.3394 2.5915

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