GENERAL INFO

Title: /26 26_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474456
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H12BN4O
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: -630.443222696 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2434 -0.3517 0.6436 6.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2394 -84.6146 -79.9319 -7.7430 -1.2751 -1.6818

JOB |

Energies

Energy Value Units
SCF Done: -630.443222696 Eh
Zero-point correction 0.209259 Eh
Thermal correction to Energy 0.222851 Eh
Thermal correction to Enthalpy 0.223795 Eh
Thermal correction to Gibbs Free Energy 0.165939 Eh
Sum of electronic and zero-point Energies -630.233964 Eh
Sum of electronic and thermal Energies -630.220372 Eh
Sum of electronic and thermal Enthalpies -630.219428 Eh
Sum of electronic and thermal Free Energies -630.277284 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2434 -0.3517 0.6436 6.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2394 -84.6146 -79.9319 -7.7430 -1.2751 -1.6818

JOB |

Energies

Energy Value Units
SCF Done: -631.134301809 Eh

Energy Value Units
HF -631.1343018 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2076 -0.2899 0.7331 6.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5605 -84.8646 -80.9564 -8.1587 -1.5796 -1.6375

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