GENERAL INFO

Title: /44 44_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474893
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: -805.043435510 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5662 -4.2610 3.5624 8.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4222 -103.1947 -99.7269 -4.2550 -10.6731 -2.2570

JOB |

Energies

Energy Value Units
SCF Done: -805.043435510 Eh
Zero-point correction 0.267019 Eh
Thermal correction to Energy 0.283715 Eh
Thermal correction to Enthalpy 0.284659 Eh
Thermal correction to Gibbs Free Energy 0.220471 Eh
Sum of electronic and zero-point Energies -804.776417 Eh
Sum of electronic and thermal Energies -804.759720 Eh
Sum of electronic and thermal Enthalpies -804.758776 Eh
Sum of electronic and thermal Free Energies -804.822965 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5662 -4.2610 3.5624 8.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4222 -103.1947 -99.7269 -4.2550 -10.6731 -2.2570

JOB |

Energies

Energy Value Units
SCF Done: -805.920867644 Eh

Energy Value Units
HF -805.9208676 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7984 -4.1954 3.4903 8.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3436 -103.4651 -100.3976 -4.4658 -10.8118 -2.3025

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