GENERAL INFO

Title: /86 86_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475845
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN4O4
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: -935.697888277 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1027 -0.6427 -2.0183 2.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2684 -105.3061 -107.7418 -4.9524 -1.3246 -4.0611

JOB |

Energies

Energy Value Units
SCF Done: -935.697888277 Eh
Zero-point correction 0.303401 Eh
Thermal correction to Energy 0.323326 Eh
Thermal correction to Enthalpy 0.324270 Eh
Thermal correction to Gibbs Free Energy 0.252174 Eh
Sum of electronic and zero-point Energies -935.394487 Eh
Sum of electronic and thermal Energies -935.374562 Eh
Sum of electronic and thermal Enthalpies -935.373618 Eh
Sum of electronic and thermal Free Energies -935.445714 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1027 -0.6427 -2.0183 2.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2684 -105.3061 -107.7418 -4.9524 -1.3246 -4.0611

JOB |

Energies

Energy Value Units
SCF Done: -936.737725615 Eh

Energy Value Units
HF -936.7377256 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0183 -0.7224 -2.1355 3.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3593 -106.9204 -108.5466 -4.8212 -1.1909 -3.9755

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