GENERAL INFO

Title: /89 89_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475922
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H25BNO4
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: -813.837682895 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6850 -2.0944 5.4205 6.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5753 -103.7117 -114.0284 7.5668 -2.8242 9.6235

JOB |

Energies

Energy Value Units
SCF Done: -813.837682895 Eh
Zero-point correction 0.366692 Eh
Thermal correction to Energy 0.388771 Eh
Thermal correction to Enthalpy 0.389715 Eh
Thermal correction to Gibbs Free Energy 0.313174 Eh
Sum of electronic and zero-point Energies -813.470991 Eh
Sum of electronic and thermal Energies -813.448912 Eh
Sum of electronic and thermal Enthalpies -813.447967 Eh
Sum of electronic and thermal Free Energies -813.524509 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6850 -2.0944 5.4205 6.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5753 -103.7117 -114.0284 7.5669 -2.8242 9.6235

JOB |

Energies

Energy Value Units
SCF Done: -814.747609145 Eh

Energy Value Units
HF -814.7476091 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7254 -2.1482 5.1862 5.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9672 -105.5080 -114.6220 7.8756 -2.7117 9.6873

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