GENERAL INFO

Title: /45 45_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474910
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN4O
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: -669.732105018 Eh

Spin

S^2

S**2 before annihilation = 0.7748

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2651 -2.3128 0.6874 2.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8881 -75.6676 -88.1514 -10.6917 -1.1936 -0.1953

JOB |

Energies

Energy Value Units
SCF Done: -669.732105018 Eh
Zero-point correction 0.235714 Eh
Thermal correction to Energy 0.251657 Eh
Thermal correction to Enthalpy 0.252602 Eh
Thermal correction to Gibbs Free Energy 0.188902 Eh
Sum of electronic and zero-point Energies -669.496392 Eh
Sum of electronic and thermal Energies -669.480448 Eh
Sum of electronic and thermal Enthalpies -669.479503 Eh
Sum of electronic and thermal Free Energies -669.543203 Eh

Spin

S^2

S**2 before annihilation = 0.7748

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2651 -2.3128 0.6874 2.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8881 -75.6676 -88.1514 -10.6917 -1.1936 -0.1953

JOB |

Energies

Energy Value Units
SCF Done: -670.465711344 Eh

Energy Value Units
HF -670.4657113 Eh

Spin

S^2

S**2 before annihilation = 0.7738

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2476 -2.0532 0.6345 2.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2666 -76.5376 -88.9931 -10.8830 -1.1479 -0.2669

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