GENERAL INFO

Title: /108 108_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476339
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H28BN2O8
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: -1741.97504283 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9354 3.4739 4.4164 5.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6325 -203.7010 -205.6751 -6.0351 1.5940 -0.5272

JOB |

Energies

Energy Value Units
SCF Done: -1741.97504283 Eh
Zero-point correction 0.519234 Eh
Thermal correction to Energy 0.556094 Eh
Thermal correction to Enthalpy 0.557039 Eh
Thermal correction to Gibbs Free Energy 0.445533 Eh
Sum of electronic and zero-point Energies -1741.455809 Eh
Sum of electronic and thermal Energies -1741.418948 Eh
Sum of electronic and thermal Enthalpies -1741.418004 Eh
Sum of electronic and thermal Free Energies -1741.529510 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9354 3.4739 4.4164 5.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6325 -203.7011 -205.6751 -6.0351 1.5939 -0.5272

JOB |

Energies

Energy Value Units
SCF Done: -1743.88520069 Eh

Energy Value Units
HF -1743.8852007 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1191 3.3919 4.5982 5.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3678 -205.4981 -207.8970 -5.2118 1.9765 -0.9084

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