GENERAL INFO

Title: /12 12_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474148
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H12BN6O
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: -892.097654034 Eh

Spin

S^2

S**2 before annihilation = 0.7764

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1995 -2.5784 -0.9545 13.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2077 -110.2119 -113.3530 -10.4090 -1.6922 -0.4384

JOB |

Energies

Energy Value Units
SCF Done: -892.097654034 Eh
Zero-point correction 0.241427 Eh
Thermal correction to Energy 0.261042 Eh
Thermal correction to Enthalpy 0.261986 Eh
Thermal correction to Gibbs Free Energy 0.189610 Eh
Sum of electronic and zero-point Energies -891.856227 Eh
Sum of electronic and thermal Energies -891.836612 Eh
Sum of electronic and thermal Enthalpies -891.835668 Eh
Sum of electronic and thermal Free Energies -891.908044 Eh

Spin

S^2

S**2 before annihilation = 0.7764

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1995 -2.5784 -0.9545 13.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2077 -110.2119 -113.3530 -10.4089 -1.6922 -0.4384

JOB |

Energies

Energy Value Units
SCF Done: -893.076360031 Eh

Energy Value Units
HF -893.07636 Eh

Spin

S^2

S**2 before annihilation = 0.7756

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5378 -2.5745 -0.9505 13.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2041 -111.8941 -114.1494 -10.3027 -1.5659 -0.3039

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