GENERAL INFO

Title: /30 30_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474559
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H14BN2O
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: -598.352144079 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6753 -0.8392 0.7952 6.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1320 -78.9753 -86.4909 -5.9136 -0.1991 -2.6091

JOB |

Energies

Energy Value Units
SCF Done: -598.352144079 Eh
Zero-point correction 0.231589 Eh
Thermal correction to Energy 0.245547 Eh
Thermal correction to Enthalpy 0.246491 Eh
Thermal correction to Gibbs Free Energy 0.188277 Eh
Sum of electronic and zero-point Energies -598.120555 Eh
Sum of electronic and thermal Energies -598.106597 Eh
Sum of electronic and thermal Enthalpies -598.105653 Eh
Sum of electronic and thermal Free Energies -598.163867 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6753 -0.8392 0.7952 6.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1320 -78.9753 -86.4909 -5.9136 -0.1991 -2.6091

JOB |

Energies

Energy Value Units
SCF Done: -599.001743035 Eh

Energy Value Units
HF -599.001743 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6439 -0.8181 0.8338 6.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7777 -79.4914 -87.2269 -6.1636 -0.4694 -2.8841

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