GENERAL INFO

Title: /127 127_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476766
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C6H12BN2O
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: -444.886475390 Eh

Spin

S^2

S**2 before annihilation = 0.7708

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3110 -5.0928 1.7618 5.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9415 -61.4774 -63.2101 2.6182 -5.1316 2.0278

JOB |

Energies

Energy Value Units
SCF Done: -444.886475390 Eh
Zero-point correction 0.178876 Eh
Thermal correction to Energy 0.191638 Eh
Thermal correction to Enthalpy 0.192582 Eh
Thermal correction to Gibbs Free Energy 0.136233 Eh
Sum of electronic and zero-point Energies -444.707600 Eh
Sum of electronic and thermal Energies -444.694838 Eh
Sum of electronic and thermal Enthalpies -444.693894 Eh
Sum of electronic and thermal Free Energies -444.750243 Eh

Spin

S^2

S**2 before annihilation = 0.7708

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3110 -5.0928 1.7618 5.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9415 -61.4774 -63.2101 2.6182 -5.1316 2.0278

JOB |

Energies

Energy Value Units
SCF Done: -445.378877023 Eh

Energy Value Units
HF -445.378877 Eh

Spin

S^2

S**2 before annihilation = 0.7709

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1770 -4.9581 1.6621 5.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1952 -62.0107 -63.9059 2.4616 -5.1665 1.8839

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