GENERAL INFO

Title: /42 42_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474833
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17BNO
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: -545.526346572 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7923 -1.2534 0.7959 5.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9791 -81.5349 -77.3707 -3.6914 1.2167 4.0427

JOB |

Energies

Energy Value Units
SCF Done: -545.526346572 Eh
Zero-point correction 0.256937 Eh
Thermal correction to Energy 0.271471 Eh
Thermal correction to Enthalpy 0.272415 Eh
Thermal correction to Gibbs Free Energy 0.214901 Eh
Sum of electronic and zero-point Energies -545.269410 Eh
Sum of electronic and thermal Energies -545.254876 Eh
Sum of electronic and thermal Enthalpies -545.253931 Eh
Sum of electronic and thermal Free Energies -545.311446 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7923 -1.2534 0.7959 5.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9791 -81.5349 -77.3707 -3.6914 1.2167 4.0427

JOB |

Energies

Energy Value Units
SCF Done: -546.118536059 Eh

Energy Value Units
HF -546.1185361 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7466 -1.3286 0.7207 5.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4298 -83.0000 -77.9730 -4.0075 1.2192 3.9019

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