GENERAL INFO

Title: /134 134_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476917
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BNO4
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: -809.035058273 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1849 -0.3393 -2.1818 2.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7288 -83.1352 -114.3926 4.1641 -1.0261 -2.1187

JOB |

Energies

Energy Value Units
SCF Done: -809.035058273 Eh
Zero-point correction 0.276144 Eh
Thermal correction to Energy 0.294956 Eh
Thermal correction to Enthalpy 0.295900 Eh
Thermal correction to Gibbs Free Energy 0.226367 Eh
Sum of electronic and zero-point Energies -808.758915 Eh
Sum of electronic and thermal Energies -808.740102 Eh
Sum of electronic and thermal Enthalpies -808.739158 Eh
Sum of electronic and thermal Free Energies -808.808692 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1849 -0.3393 -2.1818 2.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7288 -83.1353 -114.3926 4.1641 -1.0261 -2.1187

JOB |

Energies

Energy Value Units
SCF Done: -809.935359409 Eh

Energy Value Units
HF -809.9353594 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3410 -0.1973 -1.9275 2.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9654 -84.2711 -114.8800 3.7537 -1.4087 -2.1371

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