GENERAL INFO

Title: /104 104_OMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476254
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H24BN4O2
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: -979.261655790 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0439 2.7334 0.2496 11.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7172 -128.1817 -129.7975 17.6548 -3.2735 7.8600

JOB |

Energies

Energy Value Units
SCF Done: -979.261655790 Eh
Zero-point correction 0.389153 Eh
Thermal correction to Energy 0.413257 Eh
Thermal correction to Enthalpy 0.414201 Eh
Thermal correction to Gibbs Free Energy 0.333307 Eh
Sum of electronic and zero-point Energies -978.872503 Eh
Sum of electronic and thermal Energies -978.848399 Eh
Sum of electronic and thermal Enthalpies -978.847454 Eh
Sum of electronic and thermal Free Energies -978.928349 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0439 2.7334 0.2496 11.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7172 -128.1817 -129.7975 17.6548 -3.2735 7.8600

JOB |

Energies

Energy Value Units
SCF Done: -980.323911194 Eh

Energy Value Units
HF -980.3239112 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0199 2.7883 0.1159 11.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5288 -130.5409 -130.5377 18.0414 -3.5634 8.0024

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