GENERAL INFO

Title: /133 133_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476897
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H32BN2O
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: -1370.59362674 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 -0.1831 -4.9918 5.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3723 -185.7112 -205.9099 5.9871 -1.0233 -3.7637

JOB |

Energies

Energy Value Units
SCF Done: -1370.59362674 Eh
Zero-point correction 0.554761 Eh
Thermal correction to Energy 0.585763 Eh
Thermal correction to Enthalpy 0.586708 Eh
Thermal correction to Gibbs Free Energy 0.490909 Eh
Sum of electronic and zero-point Energies -1370.038866 Eh
Sum of electronic and thermal Energies -1370.007863 Eh
Sum of electronic and thermal Enthalpies -1370.006919 Eh
Sum of electronic and thermal Free Energies -1370.102718 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 -0.1831 -4.9918 5.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3723 -185.7112 -205.9099 5.9871 -1.0233 -3.7637

JOB |

Energies

Energy Value Units
SCF Done: -1372.04566210 Eh

Energy Value Units
HF -1372.0456621 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9145 -0.2928 -4.7907 4.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2071 -187.1924 -206.8222 5.5289 -0.8540 -3.6561

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