GENERAL INFO

Title: /57 57_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475191
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H44BN2O
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: -1377.84498794 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6530 2.2002 -2.6583 3.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4305 -208.9668 -209.4618 6.2139 0.1204 5.7154

JOB |

Energies

Energy Value Units
SCF Done: -1377.84498794 Eh
Zero-point correction 0.683882 Eh
Thermal correction to Energy 0.721869 Eh
Thermal correction to Enthalpy 0.722813 Eh
Thermal correction to Gibbs Free Energy 0.612291 Eh
Sum of electronic and zero-point Energies -1377.161106 Eh
Sum of electronic and thermal Energies -1377.123119 Eh
Sum of electronic and thermal Enthalpies -1377.122175 Eh
Sum of electronic and thermal Free Energies -1377.232697 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6530 2.2002 -2.6583 3.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4305 -208.9669 -209.4618 6.2139 0.1204 5.7154

JOB |

Energies

Energy Value Units
SCF Done: -1379.31305444 Eh

Energy Value Units
HF -1379.3130544 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5663 2.1002 -2.6423 3.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6460 -210.6120 -211.4290 5.9060 -0.2270 6.0575

Report data Creative Commons License
This HTML file Creative Commons License