GENERAL INFO

Title: /124 124_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476705
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BNO
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: -470.537340672 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0300 -0.1910 2.7212 2.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8283 -69.3936 -74.9979 -0.7070 10.7877 1.6286

JOB |

Energies

Energy Value Units
SCF Done: -470.537340672 Eh
Zero-point correction 0.268548 Eh
Thermal correction to Energy 0.282956 Eh
Thermal correction to Enthalpy 0.283900 Eh
Thermal correction to Gibbs Free Energy 0.225989 Eh
Sum of electronic and zero-point Energies -470.268793 Eh
Sum of electronic and thermal Energies -470.254385 Eh
Sum of electronic and thermal Enthalpies -470.253440 Eh
Sum of electronic and thermal Free Energies -470.311351 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0300 -0.1910 2.7212 2.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8283 -69.3935 -74.9979 -0.7070 10.7877 1.6286

JOB |

Energies

Energy Value Units
SCF Done: -471.054985785 Eh

Energy Value Units
HF -471.0549858 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0403 -0.2045 2.7346 2.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4392 -70.0711 -75.5213 -0.9386 10.6275 1.7559

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