GENERAL INFO

Title: /2 2_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474321
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H13BN5O4
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: -1139.54836309 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4461 3.3986 2.7284 13.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5159 -156.6896 -144.1364 -6.8755 17.3226 1.5117

JOB |

Energies

Energy Value Units
SCF Done: -1139.54836309 Eh
Zero-point correction 0.269758 Eh
Thermal correction to Energy 0.293574 Eh
Thermal correction to Enthalpy 0.294518 Eh
Thermal correction to Gibbs Free Energy 0.211445 Eh
Sum of electronic and zero-point Energies -1139.278605 Eh
Sum of electronic and thermal Energies -1139.254789 Eh
Sum of electronic and thermal Enthalpies -1139.253845 Eh
Sum of electronic and thermal Free Energies -1139.336918 Eh

Spin

S^2

S**2 before annihilation = 0.7603

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4461 3.3986 2.7284 13.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5159 -156.6896 -144.1364 -6.8755 17.3225 1.5117

JOB |

Energies

Energy Value Units
SCF Done: -1140.81435444 Eh

Energy Value Units
HF -1140.8143544 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6718 3.3510 2.9211 13.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6764 -158.8917 -145.1733 -6.7556 17.6626 1.5983

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