GENERAL INFO

Title: /20 20_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474343
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H13BN3O
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: -652.496547028 Eh

Spin

S^2

S**2 before annihilation = 0.7663

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5668 -0.9845 0.9110 4.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6152 -91.0202 -88.8036 8.1041 2.5302 -4.7684

JOB |

Energies

Energy Value Units
SCF Done: -652.496547028 Eh
Zero-point correction 0.225179 Eh
Thermal correction to Energy 0.240211 Eh
Thermal correction to Enthalpy 0.241155 Eh
Thermal correction to Gibbs Free Energy 0.179518 Eh
Sum of electronic and zero-point Energies -652.271368 Eh
Sum of electronic and thermal Energies -652.256336 Eh
Sum of electronic and thermal Enthalpies -652.255392 Eh
Sum of electronic and thermal Free Energies -652.317029 Eh

Spin

S^2

S**2 before annihilation = 0.7663

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5668 -0.9845 0.9110 4.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6152 -91.0202 -88.8036 8.1041 2.5302 -4.7684

JOB |

Energies

Energy Value Units
SCF Done: -653.209360019 Eh

Energy Value Units
HF -653.20936 Eh

Spin

S^2

S**2 before annihilation = 0.7650

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8043 -1.0366 0.9192 5.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4306 -92.0485 -89.7533 7.9545 2.4570 -5.0253

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