GENERAL INFO

Title: /57 57_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475182
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H46BN2O4
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: -1680.68467530 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3635 -2.6730 -2.1098 4.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3352 -232.9636 -224.0648 10.0601 6.0754 -4.0130

JOB |

Energies

Energy Value Units
SCF Done: -1680.68467530 Eh
Zero-point correction 0.733317 Eh
Thermal correction to Energy 0.776699 Eh
Thermal correction to Enthalpy 0.777643 Eh
Thermal correction to Gibbs Free Energy 0.652387 Eh
Sum of electronic and zero-point Energies -1679.951359 Eh
Sum of electronic and thermal Energies -1679.907977 Eh
Sum of electronic and thermal Enthalpies -1679.907032 Eh
Sum of electronic and thermal Free Energies -1680.032288 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3635 -2.6730 -2.1098 4.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3353 -232.9636 -224.0648 10.0602 6.0754 -4.0130

JOB |

Energies

Energy Value Units
SCF Done: -1682.49819648 Eh

Energy Value Units
HF -1682.4981965 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4332 -2.7829 -2.2563 4.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0121 -234.9638 -226.3298 10.3113 6.9589 -4.5574

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