GENERAL INFO

Title: /8 8_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475714
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H13BN5O
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: -914.133508121 Eh

Spin

S^2

S**2 before annihilation = 0.7746

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2359 -0.3082 1.2425 13.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2459 -120.8942 -123.3898 8.5142 -6.8397 -2.2072

JOB |

Energies

Energy Value Units
SCF Done: -914.133508121 Eh
Zero-point correction 0.257913 Eh
Thermal correction to Energy 0.278395 Eh
Thermal correction to Enthalpy 0.279339 Eh
Thermal correction to Gibbs Free Energy 0.204911 Eh
Sum of electronic and zero-point Energies -913.875595 Eh
Sum of electronic and thermal Energies -913.855113 Eh
Sum of electronic and thermal Enthalpies -913.854169 Eh
Sum of electronic and thermal Free Energies -913.928597 Eh

Spin

S^2

S**2 before annihilation = 0.7746

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2359 -0.3082 1.2425 13.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2458 -120.8941 -123.3898 8.5142 -6.8397 -2.2071

JOB |

Energies

Energy Value Units
SCF Done: -915.133309037 Eh

Energy Value Units
HF -915.133309 Eh

Spin

S^2

S**2 before annihilation = 0.7736

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6746 -0.3947 1.2653 13.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9719 -122.2482 -124.4260 8.5029 -6.7002 -2.2249

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