GENERAL INFO

Title: /132 132_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476866
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H30BN2O6
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: -1592.81352262 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9205 0.1024 -1.0079 2.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7897 -193.7842 -212.2482 -0.2482 -4.5986 -5.1235

JOB |

Energies

Energy Value Units
SCF Done: -1592.81352262 Eh
Zero-point correction 0.530925 Eh
Thermal correction to Energy 0.564457 Eh
Thermal correction to Enthalpy 0.565401 Eh
Thermal correction to Gibbs Free Energy 0.460257 Eh
Sum of electronic and zero-point Energies -1592.282597 Eh
Sum of electronic and thermal Energies -1592.249066 Eh
Sum of electronic and thermal Enthalpies -1592.248122 Eh
Sum of electronic and thermal Free Energies -1592.353265 Eh

Spin

S^2

S**2 before annihilation = 0.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9205 0.1024 -1.0079 2.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7897 -193.7842 -212.2482 -0.2482 -4.5986 -5.1235

JOB |

Energies

Energy Value Units
SCF Done: -1594.55148274 Eh

Energy Value Units
HF -1594.5514827 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9013 -0.0410 -1.0308 2.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9021 -194.0816 -213.1403 -0.7496 -4.5541 -4.4998

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