GENERAL INFO

Title: /57 57_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475181
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H44BN2O2
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: -1491.10558505 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7549 -3.5341 -7.2795 8.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2372 -212.2799 -236.0966 4.8129 14.3338 -11.6138

JOB |

Energies

Energy Value Units
SCF Done: -1491.10558505 Eh
Zero-point correction 0.696543 Eh
Thermal correction to Energy 0.734991 Eh
Thermal correction to Enthalpy 0.735935 Eh
Thermal correction to Gibbs Free Energy 0.624667 Eh
Sum of electronic and zero-point Energies -1490.409042 Eh
Sum of electronic and thermal Energies -1490.370594 Eh
Sum of electronic and thermal Enthalpies -1490.369650 Eh
Sum of electronic and thermal Free Energies -1490.480918 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7549 -3.5341 -7.2795 8.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2370 -212.2798 -236.0965 4.8128 14.3338 -11.6138

JOB |

Energies

Energy Value Units
SCF Done: -1492.69927857 Eh

Energy Value Units
HF -1492.6992786 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9417 -3.6723 -7.3256 8.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4341 -214.1212 -238.3294 5.4416 15.3770 -12.1589

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