GENERAL INFO

Title: /66 66_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475398
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H22BN2O4
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: -942.871736691 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4818 -0.7083 -0.6153 1.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4327 -114.0100 -123.7938 -9.8323 -11.0474 -9.9852

JOB |

Energies

Energy Value Units
SCF Done: -942.871736691 Eh
Zero-point correction 0.351324 Eh
Thermal correction to Energy 0.374788 Eh
Thermal correction to Enthalpy 0.375733 Eh
Thermal correction to Gibbs Free Energy 0.294487 Eh
Sum of electronic and zero-point Energies -942.520413 Eh
Sum of electronic and thermal Energies -942.496948 Eh
Sum of electronic and thermal Enthalpies -942.496004 Eh
Sum of electronic and thermal Free Energies -942.577250 Eh

Spin

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4818 -0.7083 -0.6153 1.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4327 -114.0100 -123.7938 -9.8323 -11.0474 -9.9852

JOB |

Energies

Energy Value Units
SCF Done: -943.914379497 Eh

Energy Value Units
HF -943.9143795 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6708 -0.6532 -0.4306 1.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0963 -115.6513 -124.9067 -9.6142 -11.2361 -9.8586

Report data Creative Commons License
This HTML file Creative Commons License