GENERAL INFO

Title: /128 128_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476781
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12BN2O2
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: -558.150039674 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3517 -3.6495 2.0056 5.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9702 -72.6020 -74.2514 5.0277 -4.3186 -0.5710

JOB |

Energies

Energy Value Units
SCF Done: -558.150039674 Eh
Zero-point correction 0.194375 Eh
Thermal correction to Energy 0.206531 Eh
Thermal correction to Enthalpy 0.207475 Eh
Thermal correction to Gibbs Free Energy 0.154208 Eh
Sum of electronic and zero-point Energies -557.955665 Eh
Sum of electronic and thermal Energies -557.943509 Eh
Sum of electronic and thermal Enthalpies -557.942565 Eh
Sum of electronic and thermal Free Energies -557.995832 Eh

Spin

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3517 -3.6495 2.0056 5.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9702 -72.6020 -74.2514 5.0277 -4.3186 -0.5710

JOB |

Energies

Energy Value Units
SCF Done: -558.768130059 Eh

Energy Value Units
HF -558.7681301 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3339 -3.4479 2.0224 5.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1247 -72.6543 -74.7257 5.4115 -3.9928 -0.4205

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