GENERAL INFO

Title: /23 23_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474380
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H19BNO
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: -927.407704883 Eh

Spin

S^2

S**2 before annihilation = 0.7885

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6765 -1.5163 0.2956 1.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5262 -121.9067 -143.1202 1.8890 -0.0933 -0.6709

JOB |

Energies

Energy Value Units
SCF Done: -927.407704883 Eh
Zero-point correction 0.343778 Eh
Thermal correction to Energy 0.364326 Eh
Thermal correction to Enthalpy 0.365270 Eh
Thermal correction to Gibbs Free Energy 0.292158 Eh
Sum of electronic and zero-point Energies -927.063927 Eh
Sum of electronic and thermal Energies -927.043379 Eh
Sum of electronic and thermal Enthalpies -927.042435 Eh
Sum of electronic and thermal Free Energies -927.115547 Eh

Spin

S^2

S**2 before annihilation = 0.7885

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6765 -1.5163 0.2956 1.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5262 -121.9068 -143.1202 1.8890 -0.0933 -0.6709

JOB |

Energies

Energy Value Units
SCF Done: -928.395077145 Eh

Energy Value Units
HF -928.3950771 Eh

Spin

S^2

S**2 before annihilation = 0.7870

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6037 -1.3621 0.1525 1.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9735 -122.4908 -144.5544 1.6686 0.0999 -0.1673

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