GENERAL INFO

Title: /84 84_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475813
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H24BN4O4
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: -1015.47498282 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2585 -0.8516 -1.5399 2.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5562 -123.8076 -120.4667 4.5977 -4.5572 -4.4753

JOB |

Energies

Energy Value Units
SCF Done: -1015.47498282 Eh
Zero-point correction 0.380661 Eh
Thermal correction to Energy 0.406097 Eh
Thermal correction to Enthalpy 0.407041 Eh
Thermal correction to Gibbs Free Energy 0.324483 Eh
Sum of electronic and zero-point Energies -1015.094322 Eh
Sum of electronic and thermal Energies -1015.068886 Eh
Sum of electronic and thermal Enthalpies -1015.067942 Eh
Sum of electronic and thermal Free Energies -1015.150500 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2585 -0.8516 -1.5399 2.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5562 -123.8076 -120.4667 4.5977 -4.5572 -4.4754

JOB |

Energies

Energy Value Units
SCF Done: -1016.60081608 Eh

Energy Value Units
HF -1016.6008161 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1925 -0.7850 -1.5676 2.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9593 -125.8718 -121.7747 4.8025 -4.1751 -4.2194

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