GENERAL INFO

Title: /112 112_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476436
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BN3O
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: -615.625345408 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5887 -6.9677 1.7124 7.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6125 -93.8631 -86.8211 9.1041 -11.1491 12.0858

JOB |

Energies

Energy Value Units
SCF Done: -615.625345408 Eh
Zero-point correction 0.241436 Eh
Thermal correction to Energy 0.256543 Eh
Thermal correction to Enthalpy 0.257488 Eh
Thermal correction to Gibbs Free Energy 0.198945 Eh
Sum of electronic and zero-point Energies -615.383909 Eh
Sum of electronic and thermal Energies -615.368802 Eh
Sum of electronic and thermal Enthalpies -615.367858 Eh
Sum of electronic and thermal Free Energies -615.426401 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5887 -6.9677 1.7124 7.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6125 -93.8631 -86.8211 9.1041 -11.1491 12.0858

JOB |

Energies

Energy Value Units
SCF Done: -616.299698048 Eh

Energy Value Units
HF -616.299698 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5252 -7.1490 1.7078 7.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7852 -95.2348 -87.7931 9.2843 -11.3998 12.3256

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