GENERAL INFO

Title: /109 109_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476371
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H27BN3O2
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: -1078.65100031 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4484 0.5501 0.0878 2.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0089 -150.8738 -150.3894 3.2666 1.7056 -2.5304

JOB |

Energies

Energy Value Units
SCF Done: -1078.65100031 Eh
Zero-point correction 0.441006 Eh
Thermal correction to Energy 0.466101 Eh
Thermal correction to Enthalpy 0.467046 Eh
Thermal correction to Gibbs Free Energy 0.384072 Eh
Sum of electronic and zero-point Energies -1078.209994 Eh
Sum of electronic and thermal Energies -1078.184899 Eh
Sum of electronic and thermal Enthalpies -1078.183955 Eh
Sum of electronic and thermal Free Energies -1078.266928 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4484 0.5501 0.0878 2.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0089 -150.8738 -150.3894 3.2666 1.7056 -2.5304

JOB |

Energies

Energy Value Units
SCF Done: -1079.81565897 Eh

Energy Value Units
HF -1079.815659 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4713 0.3149 0.0958 2.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0342 -152.5113 -151.3502 3.2471 1.3522 -2.2159

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