GENERAL INFO

Title: /72 72_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475552
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H17BN3O4
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: -956.599630203 Eh

Spin

S^2

S**2 before annihilation = 0.7784

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1447 1.0957 1.0686 1.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5681 -111.6425 -115.2161 1.7318 -13.0210 -6.2044

JOB |

Energies

Energy Value Units
SCF Done: -956.599630203 Eh
Zero-point correction 0.298371 Eh
Thermal correction to Energy 0.319311 Eh
Thermal correction to Enthalpy 0.320255 Eh
Thermal correction to Gibbs Free Energy 0.244518 Eh
Sum of electronic and zero-point Energies -956.301259 Eh
Sum of electronic and thermal Energies -956.280319 Eh
Sum of electronic and thermal Enthalpies -956.279375 Eh
Sum of electronic and thermal Free Energies -956.355112 Eh

Spin

S^2

S**2 before annihilation = 0.7784

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1447 1.0957 1.0686 1.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5681 -111.6425 -115.2161 1.7318 -13.0210 -6.2044

JOB |

Energies

Energy Value Units
SCF Done: -957.658193916 Eh

Energy Value Units
HF -957.6581939 Eh

Spin

S^2

S**2 before annihilation = 0.7774

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0657 0.9588 1.0991 1.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3240 -112.5123 -116.8605 1.8240 -13.3344 -5.8922

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