GENERAL INFO

Title: /105 105_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476292
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H19BNO3
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: -849.219015601 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6232 -0.5044 1.1360 4.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5131 -99.7197 -120.2482 -3.3850 -6.1535 -1.9058

JOB |

Energies

Energy Value Units
SCF Done: -849.219015601 Eh
Zero-point correction 0.315532 Eh
Thermal correction to Energy 0.335048 Eh
Thermal correction to Enthalpy 0.335992 Eh
Thermal correction to Gibbs Free Energy 0.265935 Eh
Sum of electronic and zero-point Energies -848.903484 Eh
Sum of electronic and thermal Energies -848.883968 Eh
Sum of electronic and thermal Enthalpies -848.883024 Eh
Sum of electronic and thermal Free Energies -848.953081 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6232 -0.5044 1.1360 4.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5131 -99.7197 -120.2482 -3.3850 -6.1535 -1.9058

JOB |

Energies

Energy Value Units
SCF Done: -850.145836041 Eh

Energy Value Units
HF -850.145836 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8929 -0.6060 1.1153 5.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5553 -100.8588 -121.6857 -3.4261 -6.4446 -1.7021

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