GENERAL INFO

Title: /85 85_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475829
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H14BN4O
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: -631.669168685 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0428 -1.3808 0.6127 5.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3407 -91.3300 -74.4941 9.0703 -0.7442 -2.3566

JOB |

Energies

Energy Value Units
SCF Done: -631.669168685 Eh
Zero-point correction 0.232961 Eh
Thermal correction to Energy 0.246644 Eh
Thermal correction to Enthalpy 0.247588 Eh
Thermal correction to Gibbs Free Energy 0.191052 Eh
Sum of electronic and zero-point Energies -631.436208 Eh
Sum of electronic and thermal Energies -631.422524 Eh
Sum of electronic and thermal Enthalpies -631.421580 Eh
Sum of electronic and thermal Free Energies -631.478117 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0428 -1.3808 0.6127 5.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3407 -91.3300 -74.4941 9.0703 -0.7442 -2.3566

JOB |

Energies

Energy Value Units
SCF Done: -632.359967849 Eh

Energy Value Units
HF -632.3599678 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0868 -1.4775 0.5493 5.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4883 -92.6525 -75.1739 9.2158 -0.7887 -2.3568

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