GENERAL INFO

Title: /58 58_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475211
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17BNO3
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: -695.866875842 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5946 -2.3319 -0.0149 5.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6829 -86.8721 -87.1582 -3.6921 2.8722 1.8549

JOB |

Energies

Energy Value Units
SCF Done: -695.866875842 Eh
Zero-point correction 0.268119 Eh
Thermal correction to Energy 0.284993 Eh
Thermal correction to Enthalpy 0.285937 Eh
Thermal correction to Gibbs Free Energy 0.222727 Eh
Sum of electronic and zero-point Energies -695.598757 Eh
Sum of electronic and thermal Energies -695.581883 Eh
Sum of electronic and thermal Enthalpies -695.580938 Eh
Sum of electronic and thermal Free Energies -695.644148 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5946 -2.3319 -0.0149 5.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6829 -86.8721 -87.1582 -3.6921 2.8722 1.8549

JOB |

Energies

Energy Value Units
SCF Done: -696.634214529 Eh

Energy Value Units
HF -696.6342145 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6564 -2.2835 -0.1242 5.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0023 -87.7524 -87.8169 -4.2342 2.6927 2.0161

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