GENERAL INFO

Title: /95 95_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476062
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BNO5
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: -925.860105670 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8715 5.4886 5.0879 8.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3123 -125.4593 -113.9490 1.2640 -1.7864 -3.6583

JOB |

Energies

Energy Value Units
SCF Done: -925.860105670 Eh
Zero-point correction 0.358301 Eh
Thermal correction to Energy 0.379369 Eh
Thermal correction to Enthalpy 0.380314 Eh
Thermal correction to Gibbs Free Energy 0.305842 Eh
Sum of electronic and zero-point Energies -925.501805 Eh
Sum of electronic and thermal Energies -925.480736 Eh
Sum of electronic and thermal Enthalpies -925.479792 Eh
Sum of electronic and thermal Free Energies -925.554264 Eh

Spin

S^2

S**2 before annihilation = 0.7607

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8715 5.4886 5.0879 8.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3122 -125.4593 -113.9490 1.2640 -1.7864 -3.6583

JOB |

Energies

Energy Value Units
SCF Done: -926.894061313 Eh

Energy Value Units
HF -926.8940613 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8347 5.3671 5.1334 7.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1399 -126.3915 -114.6013 1.0573 -1.8969 -3.4543

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