GENERAL INFO

Title: /16 16_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474235
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H15BNO2
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: -733.634183027 Eh

Spin

S^2

S**2 before annihilation = 0.8014

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2795 1.4706 0.4232 9.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6411 -96.0366 -99.0370 15.8877 -1.0021 7.4372

JOB |

Energies

Energy Value Units
SCF Done: -733.634183027 Eh
Zero-point correction 0.258341 Eh
Thermal correction to Energy 0.275257 Eh
Thermal correction to Enthalpy 0.276202 Eh
Thermal correction to Gibbs Free Energy 0.211210 Eh
Sum of electronic and zero-point Energies -733.375842 Eh
Sum of electronic and thermal Energies -733.358926 Eh
Sum of electronic and thermal Enthalpies -733.357981 Eh
Sum of electronic and thermal Free Energies -733.422973 Eh

Spin

S^2

S**2 before annihilation = 0.8014

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2795 1.4706 0.4232 9.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6411 -96.0366 -99.0370 15.8877 -1.0021 7.4372

JOB |

Energies

Energy Value Units
SCF Done: -734.436535384 Eh

Energy Value Units
HF -734.4365354 Eh

Spin

S^2

S**2 before annihilation = 0.7963

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8378 1.4598 0.4868 9.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3324 -96.7808 -99.6291 16.0838 -0.9376 7.9264

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