GENERAL INFO

Title: /55 55_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475143
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H38BN2O4
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: -1447.47557312 Eh

Spin

S^2

S**2 before annihilation = 0.7659

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1033 1.1923 -0.4169 3.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0134 -182.4367 -209.7548 -5.1386 13.5728 -3.6547

JOB |

Energies

Energy Value Units
SCF Done: -1447.47557312 Eh
Zero-point correction 0.618933 Eh
Thermal correction to Energy 0.652005 Eh
Thermal correction to Enthalpy 0.652949 Eh
Thermal correction to Gibbs Free Energy 0.550554 Eh
Sum of electronic and zero-point Energies -1446.856641 Eh
Sum of electronic and thermal Energies -1446.823568 Eh
Sum of electronic and thermal Enthalpies -1446.822624 Eh
Sum of electronic and thermal Free Energies -1446.925019 Eh

Spin

S^2

S**2 before annihilation = 0.7659

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1033 1.1923 -0.4169 3.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0135 -182.4367 -209.7548 -5.1386 13.5728 -3.6547

JOB |

Energies

Energy Value Units
SCF Done: -1449.03947415 Eh

Energy Value Units
HF -1449.0394741 Eh

Spin

S^2

S**2 before annihilation = 0.7661

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2955 1.2506 -0.3369 3.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9391 -183.2427 -211.0698 -4.3910 13.7011 -4.0041

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