GENERAL INFO

Title: /29 29_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474511
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H15BN3O2
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: -805.028273087 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7406 -1.8933 1.1175 7.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4693 -97.8722 -104.1114 -3.9302 -7.2480 -2.2711

JOB |

Energies

Energy Value Units
SCF Done: -805.028273087 Eh
Zero-point correction 0.266146 Eh
Thermal correction to Energy 0.282615 Eh
Thermal correction to Enthalpy 0.283560 Eh
Thermal correction to Gibbs Free Energy 0.220375 Eh
Sum of electronic and zero-point Energies -804.762127 Eh
Sum of electronic and thermal Energies -804.745658 Eh
Sum of electronic and thermal Enthalpies -804.744713 Eh
Sum of electronic and thermal Free Energies -804.807898 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7406 -1.8933 1.1175 7.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4693 -97.8723 -104.1114 -3.9302 -7.2480 -2.2711

JOB |

Energies

Energy Value Units
SCF Done: -805.906056338 Eh

Energy Value Units
HF -805.9060563 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9024 -1.7762 1.1355 7.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0509 -98.0951 -104.6662 -4.5466 -7.5403 -2.2111

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