GENERAL INFO

Title: /99 99_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476140
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BN2O2
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: -714.021623694 Eh

Spin

S^2

S**2 before annihilation = 0.7920

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3141 -3.6411 0.6956 4.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6860 -97.6144 -93.4484 4.3822 2.6984 7.2567

JOB |

Energies

Energy Value Units
SCF Done: -714.021623694 Eh
Zero-point correction 0.282228 Eh
Thermal correction to Energy 0.300689 Eh
Thermal correction to Enthalpy 0.301633 Eh
Thermal correction to Gibbs Free Energy 0.233589 Eh
Sum of electronic and zero-point Energies -713.739396 Eh
Sum of electronic and thermal Energies -713.720935 Eh
Sum of electronic and thermal Enthalpies -713.719991 Eh
Sum of electronic and thermal Free Energies -713.788035 Eh

Spin

S^2

S**2 before annihilation = 0.7920

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3141 -3.6411 0.6956 4.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6860 -97.6144 -93.4484 4.3822 2.6984 7.2567

JOB |

Energies

Energy Value Units
SCF Done: -714.804244186 Eh

Energy Value Units
HF -714.8042442 Eh

Spin

S^2

S**2 before annihilation = 0.7908

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3732 -3.4820 0.7810 4.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2226 -97.8471 -94.1811 3.9431 2.7598 7.1583

Report data Creative Commons License
This HTML file Creative Commons License