GENERAL INFO

Title: /63 63_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475336
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H52BN2O2
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: -1648.21045044 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0912 6.5375 6.0637 9.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2014 -251.8311 -248.2763 3.3027 6.6305 -18.4754

JOB |

Energies

Energy Value Units
SCF Done: -1648.21045044 Eh
Zero-point correction 0.813537 Eh
Thermal correction to Energy 0.856787 Eh
Thermal correction to Enthalpy 0.857731 Eh
Thermal correction to Gibbs Free Energy 0.736526 Eh
Sum of electronic and zero-point Energies -1647.396914 Eh
Sum of electronic and thermal Energies -1647.353664 Eh
Sum of electronic and thermal Enthalpies -1647.352719 Eh
Sum of electronic and thermal Free Energies -1647.473925 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0912 6.5375 6.0637 9.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2014 -251.8311 -248.2763 3.3027 6.6305 -18.4754

JOB |

Energies

Energy Value Units
SCF Done: -1649.96945952 Eh

Energy Value Units
HF -1649.9694595 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1340 6.6776 6.0888 9.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8866 -255.2213 -250.1812 3.7264 7.0266 -19.1540

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