GENERAL INFO

Title: /51 51_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475070
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H24BN2O5
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: -1171.48069853 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7952 1.4008 3.5443 4.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3164 -150.7209 -150.7258 -1.8874 -5.8784 -8.5392

JOB |

Energies

Energy Value Units
SCF Done: -1171.48069853 Eh
Zero-point correction 0.401574 Eh
Thermal correction to Energy 0.428721 Eh
Thermal correction to Enthalpy 0.429665 Eh
Thermal correction to Gibbs Free Energy 0.340581 Eh
Sum of electronic and zero-point Energies -1171.079124 Eh
Sum of electronic and thermal Energies -1171.051978 Eh
Sum of electronic and thermal Enthalpies -1171.051034 Eh
Sum of electronic and thermal Free Energies -1171.140118 Eh

Spin

S^2

S**2 before annihilation = 0.7606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7952 1.4008 3.5443 4.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3164 -150.7210 -150.7259 -1.8874 -5.8784 -8.5392

JOB |

Energies

Energy Value Units
SCF Done: -1172.77022684 Eh

Energy Value Units
HF -1172.7702268 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8486 1.5158 3.4932 4.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3017 -151.9031 -152.2753 -1.4198 -5.5499 -8.4667

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