GENERAL INFO

Title: /48 48_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474984
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H38BN2O4
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: -1523.60326187 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3437 -0.7617 3.1090 3.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8020 -204.8713 -195.5246 -4.7730 -15.5481 -9.9085

JOB |

Energies

Energy Value Units
SCF Done: -1523.60326187 Eh
Zero-point correction 0.621219 Eh
Thermal correction to Energy 0.659963 Eh
Thermal correction to Enthalpy 0.660907 Eh
Thermal correction to Gibbs Free Energy 0.546642 Eh
Sum of electronic and zero-point Energies -1522.982042 Eh
Sum of electronic and thermal Energies -1522.943299 Eh
Sum of electronic and thermal Enthalpies -1522.942355 Eh
Sum of electronic and thermal Free Energies -1523.056620 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3437 -0.7617 3.1090 3.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8019 -204.8712 -195.5246 -4.7731 -15.5481 -9.9085

JOB |

Energies

Energy Value Units
SCF Done: -1525.25000220 Eh

Energy Value Units
HF -1525.2500022 Eh

Spin

S^2

S**2 before annihilation = 0.7591

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8958 -0.7436 3.1154 3.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9750 -206.4084 -197.4427 -5.0062 -15.8224 -9.3426

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