GENERAL INFO

Title: /134 134_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476912
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BNO
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: -506.237318054 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4669 3.2007 -2.5020 4.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2719 -72.2431 -76.2011 6.5098 -0.2624 6.4076

JOB |

Energies

Energy Value Units
SCF Done: -506.237318054 Eh
Zero-point correction 0.230669 Eh
Thermal correction to Energy 0.243202 Eh
Thermal correction to Enthalpy 0.244146 Eh
Thermal correction to Gibbs Free Energy 0.189673 Eh
Sum of electronic and zero-point Energies -506.006649 Eh
Sum of electronic and thermal Energies -505.994116 Eh
Sum of electronic and thermal Enthalpies -505.993172 Eh
Sum of electronic and thermal Free Energies -506.047645 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4669 3.2007 -2.5020 4.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2719 -72.2431 -76.2011 6.5098 -0.2624 6.4076

JOB |

Energies

Energy Value Units
SCF Done: -506.786964390 Eh

Energy Value Units
HF -506.7869644 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5269 3.0002 -2.3917 4.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4165 -72.5607 -76.7018 6.1267 -0.3158 6.3598

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