GENERAL INFO

Title: /85 85_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475876
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H16BN4O4
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: -934.529512137 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3645 -0.9627 -1.9576 2.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6098 -93.0148 -112.3978 8.3367 -4.8551 -3.9417

JOB |

Energies

Energy Value Units
SCF Done: -934.529512137 Eh
Zero-point correction 0.281006 Eh
Thermal correction to Energy 0.301534 Eh
Thermal correction to Enthalpy 0.302478 Eh
Thermal correction to Gibbs Free Energy 0.229273 Eh
Sum of electronic and zero-point Energies -934.248506 Eh
Sum of electronic and thermal Energies -934.227978 Eh
Sum of electronic and thermal Enthalpies -934.227034 Eh
Sum of electronic and thermal Free Energies -934.300239 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3645 -0.9627 -1.9575 2.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6099 -93.0148 -112.3978 8.3367 -4.8551 -3.9417

JOB |

Energies

Energy Value Units
SCF Done: -935.570273956 Eh

Energy Value Units
HF -935.570274 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3128 -1.0389 -2.1362 2.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0694 -94.7529 -113.5570 8.4020 -4.7695 -3.8096

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