GENERAL INFO

Title: /44 44_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474896
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: -994.662986565 Eh

Spin

S^2

S**2 before annihilation = 0.7814

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1374 1.8392 0.0954 5.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0242 -121.9447 -122.0389 6.2845 -3.2969 5.9996

JOB |

Energies

Energy Value Units
SCF Done: -994.662986565 Eh
Zero-point correction 0.305035 Eh
Thermal correction to Energy 0.326036 Eh
Thermal correction to Enthalpy 0.326981 Eh
Thermal correction to Gibbs Free Energy 0.251872 Eh
Sum of electronic and zero-point Energies -994.357952 Eh
Sum of electronic and thermal Energies -994.336950 Eh
Sum of electronic and thermal Enthalpies -994.336006 Eh
Sum of electronic and thermal Free Energies -994.411115 Eh

Spin

S^2

S**2 before annihilation = 0.7814

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1374 1.8392 0.0954 5.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0242 -121.9447 -122.0389 6.2845 -3.2969 5.9996

JOB |

Energies

Energy Value Units
SCF Done: -995.760061216 Eh

Energy Value Units
HF -995.7600612 Eh

Spin

S^2

S**2 before annihilation = 0.7803

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1019 1.8852 0.0344 5.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5410 -122.4428 -123.3594 5.9194 -3.2763 6.5704

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