GENERAL INFO

Title: /29 29_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474507
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H17BN3O4
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: -994.622923599 Eh

Spin

S^2

S**2 before annihilation = 0.7884

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9008 -1.2820 -1.6827 3.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5801 -121.8923 -115.9659 -4.5408 -0.9298 -3.1176

JOB |

Energies

Energy Value Units
SCF Done: -994.622923599 Eh
Zero-point correction 0.303210 Eh
Thermal correction to Energy 0.324386 Eh
Thermal correction to Enthalpy 0.325330 Eh
Thermal correction to Gibbs Free Energy 0.250087 Eh
Sum of electronic and zero-point Energies -994.319713 Eh
Sum of electronic and thermal Energies -994.298537 Eh
Sum of electronic and thermal Enthalpies -994.297593 Eh
Sum of electronic and thermal Free Energies -994.372837 Eh

Spin

S^2

S**2 before annihilation = 0.7884

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9008 -1.2820 -1.6827 3.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5801 -121.8923 -115.9659 -4.5408 -0.9298 -3.1176

JOB |

Energies

Energy Value Units
SCF Done: -995.721088599 Eh

Energy Value Units
HF -995.7210886 Eh

Spin

S^2

S**2 before annihilation = 0.7867

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0063 -1.4718 -1.5924 3.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0264 -122.5083 -116.7273 -4.6113 -0.5853 -2.8996

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