GENERAL INFO

Title: /51 51_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475068
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H22BN2O3
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: -981.926256750 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4289 -3.2889 2.5597 8.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9591 -141.0654 -120.3542 1.7560 -2.1290 7.3545

JOB |

Energies

Energy Value Units
SCF Done: -981.926256750 Eh
Zero-point correction 0.367197 Eh
Thermal correction to Energy 0.389575 Eh
Thermal correction to Enthalpy 0.390519 Eh
Thermal correction to Gibbs Free Energy 0.314009 Eh
Sum of electronic and zero-point Energies -981.559060 Eh
Sum of electronic and thermal Energies -981.536682 Eh
Sum of electronic and thermal Enthalpies -981.535738 Eh
Sum of electronic and thermal Free Energies -981.612248 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4289 -3.2889 2.5597 8.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9592 -141.0654 -120.3542 1.7560 -2.1289 7.3545

JOB |

Energies

Energy Value Units
SCF Done: -982.995310389 Eh

Energy Value Units
HF -982.9953104 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6198 -3.3697 2.5056 8.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1191 -142.3819 -121.0199 1.0155 -1.8974 6.9247

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