GENERAL INFO

Title: /42 42_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474836
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BNO2
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: -658.779330423 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1825 4.3207 1.2250 4.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5361 -82.4395 -89.2224 -1.3994 -4.5403 -0.0255

JOB |

Energies

Energy Value Units
SCF Done: -658.779330423 Eh
Zero-point correction 0.268296 Eh
Thermal correction to Energy 0.284316 Eh
Thermal correction to Enthalpy 0.285260 Eh
Thermal correction to Gibbs Free Energy 0.223996 Eh
Sum of electronic and zero-point Energies -658.511035 Eh
Sum of electronic and thermal Energies -658.495014 Eh
Sum of electronic and thermal Enthalpies -658.494070 Eh
Sum of electronic and thermal Free Energies -658.555335 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1825 4.3207 1.2250 4.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5361 -82.4395 -89.2224 -1.3994 -4.5403 -0.0255

JOB |

Energies

Energy Value Units
SCF Done: -659.500653550 Eh

Energy Value Units
HF -659.5006536 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1144 4.1402 1.2518 4.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8228 -82.6928 -89.9988 -1.5524 -4.7588 -0.0685

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