GENERAL INFO

Title: /106 106_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476301
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H28BN2O2
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: -1176.88407485 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7658 -1.9158 -2.6318 5.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1192 -163.4570 -159.1742 -3.9675 7.9391 -2.1798

JOB |

Energies

Energy Value Units
SCF Done: -1176.88407485 Eh
Zero-point correction 0.472614 Eh
Thermal correction to Energy 0.499017 Eh
Thermal correction to Enthalpy 0.499961 Eh
Thermal correction to Gibbs Free Energy 0.412520 Eh
Sum of electronic and zero-point Energies -1176.411461 Eh
Sum of electronic and thermal Energies -1176.385058 Eh
Sum of electronic and thermal Enthalpies -1176.384114 Eh
Sum of electronic and thermal Free Energies -1176.471554 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7658 -1.9158 -2.6318 5.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1191 -163.4570 -159.1742 -3.9675 7.9391 -2.1798

JOB |

Energies

Energy Value Units
SCF Done: -1178.14611421 Eh

Energy Value Units
HF -1178.1461142 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9483 -1.8551 -2.4861 5.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5504 -164.3599 -159.8988 -4.3678 7.8456 -2.0877

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