GENERAL INFO

Title: /72 72_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475561
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BN3O
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: -653.735653397 Eh

Spin

S^2

S**2 before annihilation = 0.7779

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8691 1.6825 -0.8470 4.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2622 -84.6049 -86.8581 0.1567 4.6451 1.0053

JOB |

Energies

Energy Value Units
SCF Done: -653.735653397 Eh
Zero-point correction 0.250971 Eh
Thermal correction to Energy 0.264788 Eh
Thermal correction to Enthalpy 0.265732 Eh
Thermal correction to Gibbs Free Energy 0.209379 Eh
Sum of electronic and zero-point Energies -653.484682 Eh
Sum of electronic and thermal Energies -653.470865 Eh
Sum of electronic and thermal Enthalpies -653.469921 Eh
Sum of electronic and thermal Free Energies -653.526275 Eh

Spin

S^2

S**2 before annihilation = 0.7779

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8691 1.6825 -0.8470 4.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2622 -84.6049 -86.8581 0.1567 4.6451 1.0053

JOB |

Energies

Energy Value Units
SCF Done: -654.442746476 Eh

Energy Value Units
HF -654.4427465 Eh

Spin

S^2

S**2 before annihilation = 0.7767

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7925 1.5542 -0.7539 4.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2280 -85.4194 -87.6368 0.1618 4.4330 0.8166

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