GENERAL INFO

Title: /26 26_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474455
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: -630.456112106 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9185 5.5370 -0.1385 7.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7157 -67.3770 -83.8192 3.0502 3.4378 -0.1344

JOB |

Energies

Energy Value Units
SCF Done: -630.456112106 Eh
Zero-point correction 0.208859 Eh
Thermal correction to Energy 0.223125 Eh
Thermal correction to Enthalpy 0.224070 Eh
Thermal correction to Gibbs Free Energy 0.164300 Eh
Sum of electronic and zero-point Energies -630.247253 Eh
Sum of electronic and thermal Energies -630.232987 Eh
Sum of electronic and thermal Enthalpies -630.232043 Eh
Sum of electronic and thermal Free Energies -630.291812 Eh

Spin

S^2

S**2 before annihilation = 0.7598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9185 5.5370 -0.1385 7.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7157 -67.3770 -83.8192 3.0502 3.4378 -0.1344

JOB |

Energies

Energy Value Units
SCF Done: -631.147604508 Eh

Energy Value Units
HF -631.1476045 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9437 5.4439 -0.0884 7.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9713 -67.4337 -84.9004 2.5508 3.2686 -0.1825

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