GENERAL INFO

Title: /123 123_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476675
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H37BNO4
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: -1468.27138189 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5771 2.1284 1.0999 6.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0854 -196.3219 -206.4813 -5.2333 15.6575 -2.4455

JOB |

Energies

Energy Value Units
SCF Done: -1468.27138189 Eh
Zero-point correction 0.606694 Eh
Thermal correction to Energy 0.642002 Eh
Thermal correction to Enthalpy 0.642946 Eh
Thermal correction to Gibbs Free Energy 0.538051 Eh
Sum of electronic and zero-point Energies -1467.664688 Eh
Sum of electronic and thermal Energies -1467.629380 Eh
Sum of electronic and thermal Enthalpies -1467.628436 Eh
Sum of electronic and thermal Free Energies -1467.733331 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5771 2.1284 1.0999 6.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0854 -196.3218 -206.4812 -5.2334 15.6575 -2.4456

JOB |

Energies

Energy Value Units
SCF Done: -1469.85687640 Eh

Energy Value Units
HF -1469.8568764 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5807 2.0309 1.1941 6.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6704 -198.3422 -208.1236 -5.2241 16.1699 -2.5840

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