GENERAL INFO

Title: /92 92_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476002
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: -393.180182522 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2727 1.1489 2.9372 3.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7331 -57.8364 -65.6836 6.1575 8.7783 -4.1009

JOB |

Energies

Energy Value Units
SCF Done: -393.180182522 Eh
Zero-point correction 0.230650 Eh
Thermal correction to Energy 0.244203 Eh
Thermal correction to Enthalpy 0.245147 Eh
Thermal correction to Gibbs Free Energy 0.189925 Eh
Sum of electronic and zero-point Energies -392.949532 Eh
Sum of electronic and thermal Energies -392.935979 Eh
Sum of electronic and thermal Enthalpies -392.935035 Eh
Sum of electronic and thermal Free Energies -392.990258 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2727 1.1489 2.9372 3.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7331 -57.8364 -65.6836 6.1575 8.7783 -4.1009

JOB |

Energies

Energy Value Units
SCF Done: -393.620298896 Eh

Energy Value Units
HF -393.6202989 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2790 1.1060 2.9534 3.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1054 -58.4804 -66.1818 6.0540 8.5656 -3.9502

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