GENERAL INFO

Title: /92 92_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476020
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H17BNO
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: -393.227250051 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5232 -0.2218 0.8726 4.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2438 -58.9427 -59.9769 1.5150 2.8646 -0.6447

JOB |

Energies

Energy Value Units
SCF Done: -393.227250051 Eh
Zero-point correction 0.233293 Eh
Thermal correction to Energy 0.245452 Eh
Thermal correction to Enthalpy 0.246396 Eh
Thermal correction to Gibbs Free Energy 0.194304 Eh
Sum of electronic and zero-point Energies -392.993957 Eh
Sum of electronic and thermal Energies -392.981798 Eh
Sum of electronic and thermal Enthalpies -392.980854 Eh
Sum of electronic and thermal Free Energies -393.032946 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5232 -0.2218 0.8726 4.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2438 -58.9427 -59.9769 1.5150 2.8646 -0.6447

JOB |

Energies

Energy Value Units
SCF Done: -393.664468771 Eh

Energy Value Units
HF -393.6644688 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5054 -0.2605 0.8693 4.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9191 -59.6663 -60.4742 1.7151 2.6724 -0.7254

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