GENERAL INFO

Title: /53 53_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475097
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H18BN2O3
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: -903.394756455 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0387 5.8800 -0.5939 6.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7829 -111.6068 -124.6678 9.8672 -4.0230 -10.2728

JOB |

Energies

Energy Value Units
SCF Done: -903.394756455 Eh
Zero-point correction 0.311079 Eh
Thermal correction to Energy 0.330277 Eh
Thermal correction to Enthalpy 0.331221 Eh
Thermal correction to Gibbs Free Energy 0.260804 Eh
Sum of electronic and zero-point Energies -903.083677 Eh
Sum of electronic and thermal Energies -903.064479 Eh
Sum of electronic and thermal Enthalpies -903.063535 Eh
Sum of electronic and thermal Free Energies -903.133952 Eh

Spin

S^2

S**2 before annihilation = 0.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0387 5.8800 -0.5939 6.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7830 -111.6068 -124.6678 9.8671 -4.0230 -10.2728

JOB |

Energies

Energy Value Units
SCF Done: -904.382467998 Eh

Energy Value Units
HF -904.382468 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8773 5.8383 -0.4283 6.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8641 -112.8283 -125.1466 10.3396 -3.2138 -10.5088

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