GENERAL INFO

Title: /138 138_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476992
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C15H26BN2O2
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: -871.108281344 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0972 -1.5164 0.4720 1.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1078 -138.1468 -122.9318 -2.6512 4.8139 4.5267

JOB |

Energies

Energy Value Units
SCF Done: -871.108281344 Eh
Zero-point correction 0.402367 Eh
Thermal correction to Energy 0.422439 Eh
Thermal correction to Enthalpy 0.423383 Eh
Thermal correction to Gibbs Free Energy 0.355520 Eh
Sum of electronic and zero-point Energies -870.705914 Eh
Sum of electronic and thermal Energies -870.685843 Eh
Sum of electronic and thermal Enthalpies -870.684898 Eh
Sum of electronic and thermal Free Energies -870.752761 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0972 -1.5164 0.4720 1.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1078 -138.1468 -122.9318 -2.6512 4.8139 4.5267

JOB |

Energies

Energy Value Units
SCF Done: -872.049841970 Eh

Energy Value Units
HF -872.049842 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0947 -1.6404 0.4739 1.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4126 -138.0687 -123.5551 -2.4446 4.6851 4.4188

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